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/apt6-1ed4f44d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/apt6-1ed4f44d/inputs/seq.fa: 1 curr_seq: _GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((.((....))))))..................._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 6, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/apt6-1ed4f44d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/apt6-1ed4f44d/inputs/seq.fa: 1 curr_seq: _GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((.((....))))))..................._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 6, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/apt6-1ed4f44d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/apt6-1ed4f44d/inputs/seq.fa: 1 curr_seq: _GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((.((....))))))..................._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 6, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/apt6-1ed4f44d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/apt6-1ed4f44d/inputs/seq.fa: 1 curr_seq: _GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((.((....))))))..................._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 6, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/apt6-1ed4f44d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/apt6-1ed4f44d/inputs/seq.fa: 1 curr_seq: _GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((.((....))))))..................._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 6, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/apt6-1ed4f44d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/apt6-1ed4f44d/inputs/seq.fa: 1 curr_seq: _GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((.((....))))))..................._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 6, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/apt6-1ed4f44d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/apt6-1ed4f44d/inputs/seq.fa: 1 curr_seq: _GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((.((....))))))..................._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 6, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/apt6-1ed4f44d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/apt6-1ed4f44d/inputs/seq.fa: 1 curr_seq: _GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((.((....))))))..................._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 6, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/apt6-1ed4f44d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/apt6-1ed4f44d/inputs/seq.fa: 1 curr_seq: _GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((.((....))))))..................._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 6, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/apt6-1ed4f44d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/apt6-1ed4f44d/inputs/seq.fa: 1 curr_seq: _GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCAGCGAGUUUUGACCGUUUUUCUCUCUUUUCCGCCUA 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((.((....))))))..................._ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 6, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 5, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 4, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 3, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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: 55.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 55.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.954371 (E_RNA) where: Base-Base interactions energy: -0.799 where: short stacking energy: -0.799 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 208.093 (S_DIST_RNA) chem. 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: 55.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 55.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.954371 (E_RNA) where: Base-Base interactions energy: -0.799 where: short stacking energy: -0.799 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 208.093 (S_DIST_RNA) chem. 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: 55.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 55.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.954371 (E_RNA) where: Base-Base interactions energy: -0.799 where: short stacking energy: -0.799 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 208.093 (S_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: 55.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 55.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.954371 (E_RNA) where: Base-Base interactions energy: -0.799 where: short stacking energy: -0.799 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 208.093 (S_DIST_RNA) chem. 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: 55.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 55.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.954371 (E_RNA) where: Base-Base interactions energy: -0.799 where: short stacking energy: -0.799 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 208.093 (S_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: 55.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 55.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.954371 (E_RNA) where: Base-Base interactions energy: -0.799 where: short stacking energy: -0.799 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 208.093 (S_DIST_RNA) chem. 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: 55.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 55.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.954371 (E_RNA) where: Base-Base interactions energy: -0.799 where: short stacking energy: -0.799 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 208.093 (S_DIST_RNA) chem. 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: 55.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 55.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.954371 (E_RNA) where: Base-Base interactions energy: -0.799 where: short stacking energy: -0.799 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 208.093 (S_DIST_RNA) chem. 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: 55.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 55.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.954371 (E_RNA) where: Base-Base interactions energy: -0.799 where: short stacking energy: -0.799 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 208.093 (S_DIST_RNA) chem. 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: 55.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 55.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.954371 (E_RNA) where: Base-Base interactions energy: -0.799 where: short stacking energy: -0.799 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 208.093 (S_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: -240.470133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.470133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.088221 (E_RNA) where: Base-Base interactions energy: -141.786 where: short stacking energy: -61.639 Base-Backbone interact. energy: -0.700 local terms energy: -104.602783 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. 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: -234.569734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.569734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.152674 (E_RNA) where: Base-Base interactions energy: -124.539 where: short stacking energy: -83.410 Base-Backbone interact. energy: -0.382 local terms energy: -117.231900 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -239.301598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.301598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.197986 (E_RNA) where: Base-Base interactions energy: -123.748 where: short stacking energy: -78.282 Base-Backbone interact. energy: 0.087 local terms energy: -120.537015 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 4.896 (S_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: -268.144061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.144061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.260354 (E_RNA) where: Base-Base interactions energy: -151.052 where: short stacking energy: -80.377 Base-Backbone interact. energy: -0.291 local terms energy: -116.917545 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. 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: -255.917487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.917487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.506612 (E_RNA) where: Base-Base interactions energy: -145.293 where: short stacking energy: -94.215 Base-Backbone interact. energy: -0.218 local terms energy: -111.995759 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 1.589 (S_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: -205.665215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.665215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.328829 (E_RNA) where: Base-Base interactions energy: -115.759 where: short stacking energy: -66.134 Base-Backbone interact. energy: -0.144 local terms energy: -90.424865 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. 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: -239.029456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.029456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.221093 (E_RNA) where: Base-Base interactions energy: -143.786 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.112 local terms energy: -95.323129 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. 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: -237.633830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.633830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.780807 (E_RNA) where: Base-Base interactions energy: -132.181 where: short stacking energy: -69.345 Base-Backbone interact. energy: -0.700 local terms energy: -104.899244 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. 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: -223.787310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.787310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.388870 (E_RNA) where: Base-Base interactions energy: -149.039 where: short stacking energy: -71.721 Base-Backbone interact. energy: 1.009 local terms energy: -76.358960 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -5.774 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. 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: -216.293079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.293079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.336990 (E_RNA) where: Base-Base interactions energy: -123.996 where: short stacking energy: -58.495 Base-Backbone interact. energy: -0.122 local terms energy: -92.219196 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.044 (S_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: -313.371422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.371422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.588966 (E_RNA) where: Base-Base interactions energy: -195.971 where: short stacking energy: -93.159 Base-Backbone interact. energy: -0.589 local terms energy: -117.028663 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -258.801633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.801633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.256537 (E_RNA) where: Base-Base interactions energy: -148.929 where: short stacking energy: -92.881 Base-Backbone interact. energy: -0.024 local terms energy: -113.303127 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -306.347546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.347546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.347546 (E_RNA) where: Base-Base interactions energy: -171.963 where: short stacking energy: -88.784 Base-Backbone interact. energy: -0.333 local terms energy: -134.051441 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -285.471915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.471915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.487342 (E_RNA) where: Base-Base interactions energy: -159.047 where: short stacking energy: -80.104 Base-Backbone interact. energy: -0.539 local terms energy: -125.901554 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.015 (S_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: -271.008148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.008148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.394086 (E_RNA) where: Base-Base interactions energy: -152.366 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.243 local terms energy: -118.785264 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.386 (S_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: -252.917248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.917248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.959943 (E_RNA) where: Base-Base interactions energy: -141.583 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.396 local terms energy: -110.980943 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.043 (S_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: -244.853544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.853544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.288330 (E_RNA) where: Base-Base interactions energy: -154.934 where: short stacking energy: -63.342 Base-Backbone interact. energy: 0.112 local terms energy: -90.466040 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. 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: -247.839129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.839129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.383185 (E_RNA) where: Base-Base interactions energy: -147.122 where: short stacking energy: -66.750 Base-Backbone interact. energy: -0.328 local terms energy: -100.932939 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.544 (S_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: -240.723260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.723260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.365494 (E_RNA) where: Base-Base interactions energy: -138.936 where: short stacking energy: -68.390 Base-Backbone interact. energy: -1.605 local terms energy: -100.824437 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. 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: -205.929203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.929203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.288231 (E_RNA) where: Base-Base interactions energy: -128.172 where: short stacking energy: -59.612 Base-Backbone interact. energy: 1.365 local terms energy: -79.480832 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.359 (S_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: -331.091091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.091091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.304278 (E_RNA) where: Base-Base interactions energy: -209.627 where: short stacking energy: -87.970 Base-Backbone interact. energy: -0.346 local terms energy: -121.330619 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -289.927036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.927036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.698133 (E_RNA) where: Base-Base interactions energy: -152.763 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.227 local terms energy: -137.708188 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -291.124390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.124390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.203040 (E_RNA) where: Base-Base interactions energy: -177.462 where: short stacking energy: -84.279 Base-Backbone interact. energy: -1.248 local terms energy: -112.493369 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -291.986990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.986990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.034527 (E_RNA) where: Base-Base interactions energy: -170.157 where: short stacking energy: -89.048 Base-Backbone interact. energy: -0.394 local terms energy: -121.483680 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.048 (S_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: -268.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.069555 (E_RNA) where: Base-Base interactions energy: -161.882 where: short stacking energy: -85.695 Base-Backbone interact. energy: -0.190 local terms energy: -105.997771 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.030 (S_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: -251.669285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.669285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.112054 (E_RNA) where: Base-Base interactions energy: -155.068 where: short stacking energy: -76.632 Base-Backbone interact. energy: -0.466 local terms energy: -96.578637 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. 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: -252.365883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.365883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.404951 (E_RNA) where: Base-Base interactions energy: -144.286 where: short stacking energy: -64.067 Base-Backbone interact. energy: -0.285 local terms energy: -107.833658 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. 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: -233.168045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.168045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.290034 (E_RNA) where: Base-Base interactions energy: -132.651 where: short stacking energy: -63.225 Base-Backbone interact. energy: -0.718 local terms energy: -99.921066 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -243.786252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.786252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.836212 (E_RNA) where: Base-Base interactions energy: -142.080 where: short stacking energy: -64.968 Base-Backbone interact. energy: -0.415 local terms energy: -101.341466 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -12.282 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -238.143770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.143770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.469858 (E_RNA) where: Base-Base interactions energy: -143.159 where: short stacking energy: -69.464 Base-Backbone interact. energy: -0.468 local terms energy: -94.842982 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.326 (S_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: -343.928235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.928235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.007964 (E_RNA) where: Base-Base interactions energy: -217.231 where: short stacking energy: -96.003 Base-Backbone interact. energy: -1.066 local terms energy: -125.711400 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -310.050937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.050937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.059502 (E_RNA) where: Base-Base interactions energy: -188.714 where: short stacking energy: -97.247 Base-Backbone interact. energy: -0.083 local terms energy: -121.262879 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -296.871667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.871667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.915721 (E_RNA) where: Base-Base interactions energy: -174.107 where: short stacking energy: -88.384 Base-Backbone interact. energy: 0.101 local terms energy: -122.910104 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.044 (S_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: 5 Temperature: 1.050000 Total energy: -278.283891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.283891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.523495 (E_RNA) where: Base-Base interactions energy: -157.539 where: short stacking energy: -82.564 Base-Backbone interact. energy: -0.089 local terms energy: -120.895305 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -267.365976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.365976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.365976 (E_RNA) where: Base-Base interactions energy: -164.392 where: short stacking energy: -78.556 Base-Backbone interact. energy: 1.096 local terms energy: -104.070627 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -254.725962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.725962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.962068 (E_RNA) where: Base-Base interactions energy: -139.220 where: short stacking energy: -72.708 Base-Backbone interact. energy: -1.948 local terms energy: -113.793918 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. 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: -259.523494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.523494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.658088 (E_RNA) where: Base-Base interactions energy: -156.256 where: short stacking energy: -88.349 Base-Backbone interact. energy: -1.085 local terms energy: -102.317607 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -251.766667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.766667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.955366 (E_RNA) where: Base-Base interactions energy: -157.560 where: short stacking energy: -83.688 Base-Backbone interact. energy: 0.521 local terms energy: -94.915686 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -235.273078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.273078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.274350 (E_RNA) where: Base-Base interactions energy: -161.888 where: short stacking energy: -66.238 Base-Backbone interact. energy: 0.031 local terms energy: -73.417222 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -227.797270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.797270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.821854 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -65.130 Base-Backbone interact. energy: -0.308 local terms energy: -89.553392 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.025 (S_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: -358.073369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.073369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.233600 (E_RNA) where: Base-Base interactions energy: -234.061 where: short stacking energy: -99.809 Base-Backbone interact. energy: -0.328 local terms energy: -123.845085 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -331.659618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.659618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.729587 (E_RNA) where: Base-Base interactions energy: -197.105 where: short stacking energy: -114.330 Base-Backbone interact. energy: -0.951 local terms energy: -133.673691 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -289.388982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.388982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.525060 (E_RNA) where: Base-Base interactions energy: -166.545 where: short stacking energy: -89.360 Base-Backbone interact. energy: -0.139 local terms energy: -122.841096 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -289.450642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.450642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.698170 (E_RNA) where: Base-Base interactions energy: -178.720 where: short stacking energy: -93.348 Base-Backbone interact. energy: 0.719 local terms energy: -111.696903 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.248 (S_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: -263.032165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.032165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.296632 (E_RNA) where: Base-Base interactions energy: -154.421 where: short stacking energy: -76.446 Base-Backbone interact. energy: -0.144 local terms energy: -108.731703 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -262.146200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.146200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.298165 (E_RNA) where: Base-Base interactions energy: -152.493 where: short stacking energy: -64.137 Base-Backbone interact. energy: -0.582 local terms energy: -109.223373 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -244.696372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.696372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.759678 (E_RNA) where: Base-Base interactions energy: -144.803 where: short stacking energy: -67.385 Base-Backbone interact. energy: -0.235 local terms energy: -99.721584 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -241.086126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.086126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.168729 (E_RNA) where: Base-Base interactions energy: -144.502 where: short stacking energy: -71.333 Base-Backbone interact. energy: -0.677 local terms energy: -95.990170 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.083 (S_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: -217.826319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.826319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.480381 (E_RNA) where: Base-Base interactions energy: -125.106 where: short stacking energy: -62.454 Base-Backbone interact. energy: -0.012 local terms energy: -93.362343 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -223.433630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.433630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.102682 (E_RNA) where: Base-Base interactions energy: -126.509 where: short stacking energy: -57.540 Base-Backbone interact. energy: -0.725 local terms energy: -96.868941 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.669 (S_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: -374.131211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.131211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.214896 (E_RNA) where: Base-Base interactions energy: -242.662 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.304 local terms energy: -131.249431 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -334.571473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.571473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.786874 (E_RNA) where: Base-Base interactions energy: -209.542 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.092 local terms energy: -125.152568 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -286.027643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.027643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.167645 (E_RNA) where: Base-Base interactions energy: -172.649 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.004 local terms energy: -113.514801 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -279.805990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.805990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.033440 (E_RNA) where: Base-Base interactions energy: -154.066 where: short stacking energy: -86.160 Base-Backbone interact. energy: -1.578 local terms energy: -124.389653 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.227 (S_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: -269.081560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.081560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.100042 (E_RNA) where: Base-Base interactions energy: -164.154 where: short stacking energy: -82.424 Base-Backbone interact. energy: -0.364 local terms energy: -104.581573 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.018 (S_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: 7 Temperature: 1.150000 Total energy: -256.647595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.647595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.961552 (E_RNA) where: Base-Base interactions energy: -150.911 where: short stacking energy: -73.565 Base-Backbone interact. energy: 1.147 local terms energy: -107.198330 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -14.300 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -257.882088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.882088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.003780 (E_RNA) where: Base-Base interactions energy: -162.845 where: short stacking energy: -88.241 Base-Backbone interact. energy: 1.552 local terms energy: -96.711136 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -237.937479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.937479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.264151 (E_RNA) where: Base-Base interactions energy: -139.352 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.115 local terms energy: -98.797415 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.327 (S_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: 7 Temperature: 1.300000 Total energy: -224.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.531146 (E_RNA) where: Base-Base interactions energy: -139.095 where: short stacking energy: -63.319 Base-Backbone interact. energy: -0.483 local terms energy: -84.953243 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -222.446455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.446455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.733339 (E_RNA) where: Base-Base interactions energy: -131.228 where: short stacking energy: -60.845 Base-Backbone interact. energy: -0.027 local terms energy: -91.478214 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -14.805 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -349.277275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.277275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.297727 (E_RNA) where: Base-Base interactions energy: -210.772 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.958 local terms energy: -137.567946 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -355.777372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.777372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.959345 (E_RNA) where: Base-Base interactions energy: -239.668 where: short stacking energy: -97.922 Base-Backbone interact. energy: -1.153 local terms energy: -115.138071 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -281.124947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.124947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.196195 (E_RNA) where: Base-Base interactions energy: -163.104 where: short stacking energy: -93.635 Base-Backbone interact. energy: -1.067 local terms energy: -117.024533 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.071 (S_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: 8 Temperature: 1.050000 Total energy: -289.348678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.348678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.857533 (E_RNA) where: Base-Base interactions energy: -173.187 where: short stacking energy: -83.179 Base-Backbone interact. energy: -0.477 local terms energy: -116.193625 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.509 (S_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: 8 Temperature: 1.100000 Total energy: -256.069813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.069813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.103052 (E_RNA) where: Base-Base interactions energy: -149.435 where: short stacking energy: -60.493 Base-Backbone interact. energy: -0.357 local terms energy: -106.310939 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.033 (S_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: -265.235466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.235466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.527209 (E_RNA) where: Base-Base interactions energy: -145.307 where: short stacking energy: -84.098 Base-Backbone interact. energy: -0.669 local terms energy: -119.551940 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -239.891807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.891807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.967721 (E_RNA) where: Base-Base interactions energy: -148.779 where: short stacking energy: -75.667 Base-Backbone interact. energy: -1.213 local terms energy: -89.975734 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -248.023425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.023425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.111983 (E_RNA) where: Base-Base interactions energy: -141.956 where: short stacking energy: -66.913 Base-Backbone interact. energy: -0.333 local terms energy: -105.823645 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -235.828290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.828290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.055432 (E_RNA) where: Base-Base interactions energy: -138.458 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.315 local terms energy: -97.282047 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.227 (S_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: 8 Temperature: 1.350000 Total energy: -219.463856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.463856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.727999 (E_RNA) where: Base-Base interactions energy: -141.250 where: short stacking energy: -69.734 Base-Backbone interact. energy: 1.120 local terms energy: -79.598500 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -347.496264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.496264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.555158 (E_RNA) where: Base-Base interactions energy: -219.543 where: short stacking energy: -101.476 Base-Backbone interact. energy: -1.309 local terms energy: -126.703305 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -358.978322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.978322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.127015 (E_RNA) where: Base-Base interactions energy: -242.344 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.000 local terms energy: -116.782382 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -303.100764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.100764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.232417 (E_RNA) where: Base-Base interactions energy: -183.859 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.257 local terms energy: -119.116850 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -274.506006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.506006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.539170 (E_RNA) where: Base-Base interactions energy: -163.554 where: short stacking energy: -84.715 Base-Backbone interact. energy: -0.226 local terms energy: -110.759552 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.033 (S_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: 9 Temperature: 1.100000 Total energy: -307.107433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.107433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.806746 (E_RNA) where: Base-Base interactions energy: -185.002 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.571 local terms energy: -122.234603 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.699 (S_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: 9 Temperature: 1.150000 Total energy: -265.272622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.272622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.342293 (E_RNA) where: Base-Base interactions energy: -156.026 where: short stacking energy: -68.817 Base-Backbone interact. energy: -0.740 local terms energy: -108.576030 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -246.452053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.452053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.600414 (E_RNA) where: Base-Base interactions energy: -142.050 where: short stacking energy: -70.400 Base-Backbone interact. energy: 0.631 local terms energy: -105.180754 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -241.108998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.108998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.310371 (E_RNA) where: Base-Base interactions energy: -135.217 where: short stacking energy: -59.942 Base-Backbone interact. energy: -1.189 local terms energy: -104.904498 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -248.414039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.414039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.706352 (E_RNA) where: Base-Base interactions energy: -152.141 where: short stacking energy: -77.095 Base-Backbone interact. energy: -0.091 local terms energy: -96.474605 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.292 (S_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: 9 Temperature: 1.350000 Total energy: -217.593136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.593136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.642364 (E_RNA) where: Base-Base interactions energy: -126.088 where: short stacking energy: -47.851 Base-Backbone interact. energy: 0.808 local terms energy: -92.361686 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.049 (S_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: -386.477779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.477779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.551196 (E_RNA) where: Base-Base interactions energy: -252.246 where: short stacking energy: -105.951 Base-Backbone interact. energy: -0.782 local terms energy: -133.523294 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -333.001579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.001579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.037363 (E_RNA) where: Base-Base interactions energy: -209.582 where: short stacking energy: -102.239 Base-Backbone interact. energy: 0.094 local terms energy: -123.549378 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -295.006520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.006520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.228847 (E_RNA) where: Base-Base interactions energy: -173.596 where: short stacking energy: -92.365 Base-Backbone interact. energy: 0.315 local terms energy: -121.947198 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -274.850794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.850794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.850794 (E_RNA) where: Base-Base interactions energy: -157.245 where: short stacking energy: -75.278 Base-Backbone interact. energy: -0.205 local terms energy: -117.400425 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -294.670379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.670379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.114637 (E_RNA) where: Base-Base interactions energy: -184.074 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.302 local terms energy: -110.737791 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.444 (S_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: 10 Temperature: 1.150000 Total energy: -252.199704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.199704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.592613 (E_RNA) where: Base-Base interactions energy: -157.088 where: short stacking energy: -76.428 Base-Backbone interact. energy: 1.139 local terms energy: -96.643037 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -248.594173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.594173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.665096 (E_RNA) where: Base-Base interactions energy: -159.939 where: short stacking energy: -83.320 Base-Backbone interact. energy: 2.145 local terms energy: -90.871118 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -238.589814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.589814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.639057 (E_RNA) where: Base-Base interactions energy: -141.794 where: short stacking energy: -64.295 Base-Backbone interact. energy: -0.058 local terms energy: -96.787123 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -225.298332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.298332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.408073 (E_RNA) where: Base-Base interactions energy: -137.178 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.475 local terms energy: -87.754558 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.110 (S_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: 10 Temperature: 1.350000 Total energy: -215.148712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.148712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.344533 (E_RNA) where: Base-Base interactions energy: -131.542 where: short stacking energy: -57.298 Base-Backbone interact. energy: -0.253 local terms energy: -83.550085 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.196 (S_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: -394.070395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.070395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.199490 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.621 local terms energy: -134.940250 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. 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: -337.824155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.824155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.953184 (E_RNA) where: Base-Base interactions energy: -210.573 where: short stacking energy: -109.049 Base-Backbone interact. energy: 0.327 local terms energy: -127.707193 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. 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: -304.022527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.022527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.050305 (E_RNA) where: Base-Base interactions energy: -179.299 where: short stacking energy: -94.873 Base-Backbone interact. energy: 2.565 local terms energy: -127.316530 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.028 (S_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: -293.621738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.621738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.999092 (E_RNA) where: Base-Base interactions energy: -172.514 where: short stacking energy: -90.544 Base-Backbone interact. energy: -0.529 local terms energy: -120.956867 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.377 (S_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: 11 Temperature: 1.100000 Total energy: -264.827519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.827519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.910132 (E_RNA) where: Base-Base interactions energy: -154.918 where: short stacking energy: -73.229 Base-Backbone interact. energy: -1.293 local terms energy: -108.699559 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -267.960423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.960423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.026127 (E_RNA) where: Base-Base interactions energy: -161.554 where: short stacking energy: -90.388 Base-Backbone interact. energy: -1.235 local terms energy: -105.237667 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -235.202805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.202805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.237263 (E_RNA) where: Base-Base interactions energy: -134.605 where: short stacking energy: -60.196 Base-Backbone interact. energy: -0.162 local terms energy: -100.470340 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -227.902976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.902976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.930272 (E_RNA) where: Base-Base interactions energy: -137.041 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.439 local terms energy: -90.450275 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -245.521497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.521497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.805982 (E_RNA) where: Base-Base interactions energy: -142.295 where: short stacking energy: -72.967 Base-Backbone interact. energy: -0.210 local terms energy: -103.301321 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 0.284 (S_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: 11 Temperature: 1.350000 Total energy: -213.229750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.229750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.825405 (E_RNA) where: Base-Base interactions energy: -116.488 where: short stacking energy: -50.443 Base-Backbone interact. energy: -0.692 local terms energy: -96.646136 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.596 (S_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: -383.965005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.965005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.380929 (E_RNA) where: Base-Base interactions energy: -260.598 where: short stacking energy: -108.859 Base-Backbone interact. energy: -1.561 local terms energy: -122.221394 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. 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: -349.047015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.047015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.091030 (E_RNA) where: Base-Base interactions energy: -217.736 where: short stacking energy: -109.828 Base-Backbone interact. energy: 0.546 local terms energy: -131.901034 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. 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: -283.759170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.759170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.803872 (E_RNA) where: Base-Base interactions energy: -178.303 where: short stacking energy: -82.195 Base-Backbone interact. energy: -0.575 local terms energy: -104.925513 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.045 (S_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: -283.198194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.198194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.232452 (E_RNA) where: Base-Base interactions energy: -177.889 where: short stacking energy: -97.756 Base-Backbone interact. energy: -0.123 local terms energy: -105.219791 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. 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: -264.965839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.965839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.081604 (E_RNA) where: Base-Base interactions energy: -150.219 where: short stacking energy: -77.581 Base-Backbone interact. energy: 0.357 local terms energy: -115.219678 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.116 (S_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: 12 Temperature: 1.150000 Total energy: -268.840445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.840445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.141540 (E_RNA) where: Base-Base interactions energy: -157.648 where: short stacking energy: -79.795 Base-Backbone interact. energy: -0.219 local terms energy: -111.274756 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -268.952653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.952653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.171886 (E_RNA) where: Base-Base interactions energy: -162.878 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.977 local terms energy: -105.316716 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -244.759694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.759694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.153143 (E_RNA) where: Base-Base interactions energy: -142.979 where: short stacking energy: -70.796 Base-Backbone interact. energy: -0.265 local terms energy: -101.908503 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.393 (S_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: 12 Temperature: 1.300000 Total energy: -229.974753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.974753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.172038 (E_RNA) where: Base-Base interactions energy: -126.177 where: short stacking energy: -63.029 Base-Backbone interact. energy: 0.884 local terms energy: -104.879455 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -198.055292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.055292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.128144 (E_RNA) where: Base-Base interactions energy: -111.899 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.654 local terms energy: -85.574751 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.073 (S_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: -376.086859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.086859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.254558 (E_RNA) where: Base-Base interactions energy: -252.830 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.993 local terms energy: -122.431436 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -348.979993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.979993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.046159 (E_RNA) where: Base-Base interactions energy: -215.354 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.035 local terms energy: -133.657655 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -285.773741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.773741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.269808 (E_RNA) where: Base-Base interactions energy: -174.431 where: short stacking energy: -87.711 Base-Backbone interact. energy: -0.112 local terms energy: -111.726504 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -265.885069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.885069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.131926 (E_RNA) where: Base-Base interactions energy: -158.385 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.465 local terms energy: -107.282221 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -3.129 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.247 (S_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: 13 Temperature: 1.100000 Total energy: -278.546376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.546376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.960482 (E_RNA) where: Base-Base interactions energy: -164.556 where: short stacking energy: -93.414 Base-Backbone interact. energy: 0.061 local terms energy: -114.465629 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.414 (S_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: 13 Temperature: 1.150000 Total energy: -272.761419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.761419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.954981 (E_RNA) where: Base-Base interactions energy: -169.966 where: short stacking energy: -91.530 Base-Backbone interact. energy: -0.319 local terms energy: -102.669524 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. 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: -255.516869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.516869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.516869 (E_RNA) where: Base-Base interactions energy: -146.545 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.275 local terms energy: -108.696737 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -13.982 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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -227.045960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.045960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.094408 (E_RNA) where: Base-Base interactions energy: -128.389 where: short stacking energy: -58.119 Base-Backbone interact. energy: -0.347 local terms energy: -98.358330 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.048 (S_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: -229.687891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.687891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.928193 (E_RNA) where: Base-Base interactions energy: -141.881 where: short stacking energy: -62.851 Base-Backbone interact. energy: -0.530 local terms energy: -87.517345 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -3.534 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -215.196880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.196880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.646871 (E_RNA) where: Base-Base interactions energy: -124.802 where: short stacking energy: -61.689 Base-Backbone interact. energy: -0.143 local terms energy: -90.702206 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.450 (S_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: -365.836562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.836562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.927444 (E_RNA) where: Base-Base interactions energy: -237.777 where: short stacking energy: -98.397 Base-Backbone interact. energy: -1.567 local terms energy: -126.584023 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -319.318511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.318511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.634960 (E_RNA) where: Base-Base interactions energy: -200.391 where: short stacking energy: -113.834 Base-Backbone interact. energy: -0.510 local terms energy: -118.733911 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -274.026718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.026718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.175200 (E_RNA) where: Base-Base interactions energy: -161.503 where: short stacking energy: -88.075 Base-Backbone interact. energy: -0.312 local terms energy: -112.360674 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -287.480818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.480818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.622644 (E_RNA) where: Base-Base interactions energy: -176.470 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.822 local terms energy: -110.330218 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.142 (S_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: 14 Temperature: 1.100000 Total energy: -264.448691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.448691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.499449 (E_RNA) where: Base-Base interactions energy: -157.173 where: short stacking energy: -77.051 Base-Backbone interact. energy: -0.337 local terms energy: -106.989808 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.051 (S_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: 14 Temperature: 1.150000 Total energy: -248.282397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.282397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.419033 (E_RNA) where: Base-Base interactions energy: -137.101 where: short stacking energy: -70.312 Base-Backbone interact. energy: -0.214 local terms energy: -111.103838 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -237.942683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.942683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.246153 (E_RNA) where: Base-Base interactions energy: -135.809 where: short stacking energy: -61.738 Base-Backbone interact. energy: -0.663 local terms energy: -101.774297 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -230.791000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.791000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.876347 (E_RNA) where: Base-Base interactions energy: -130.969 where: short stacking energy: -51.529 Base-Backbone interact. energy: 0.224 local terms energy: -100.130644 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -220.635056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.635056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.989194 (E_RNA) where: Base-Base interactions energy: -126.738 where: short stacking energy: -55.217 Base-Backbone interact. energy: -1.028 local terms energy: -93.223330 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.354 (S_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: 14 Temperature: 1.350000 Total energy: -224.330364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.330364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.412635 (E_RNA) where: Base-Base interactions energy: -133.944 where: short stacking energy: -64.954 Base-Backbone interact. energy: -0.410 local terms energy: -90.058410 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.082 (S_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: -376.039899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.039899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.253404 (E_RNA) where: Base-Base interactions energy: -263.215 where: short stacking energy: -104.349 Base-Backbone interact. energy: -0.780 local terms energy: -112.258361 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -308.913957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.913957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.953407 (E_RNA) where: Base-Base interactions energy: -185.947 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.189 local terms energy: -122.817812 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. 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: -292.335018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.335018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.389559 (E_RNA) where: Base-Base interactions energy: -175.628 where: short stacking energy: -95.440 Base-Backbone interact. energy: 3.157 local terms energy: -119.918466 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.055 (S_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: 15 Temperature: 1.050000 Total energy: -269.743248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.743248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.747112 (E_RNA) where: Base-Base interactions energy: -160.757 where: short stacking energy: -78.334 Base-Backbone interact. energy: -1.183 local terms energy: -107.807257 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. 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: -284.669647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.669647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.969395 (E_RNA) where: Base-Base interactions energy: -181.042 where: short stacking energy: -87.510 Base-Backbone interact. energy: -0.959 local terms energy: -102.967664 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.300 (S_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: 15 Temperature: 1.150000 Total energy: -273.005983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.005983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.392213 (E_RNA) where: Base-Base interactions energy: -153.241 where: short stacking energy: -88.299 Base-Backbone interact. energy: 0.463 local terms energy: -120.614176 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.386 (S_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: 15 Temperature: 1.200000 Total energy: -239.128887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.128887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.630299 (E_RNA) where: Base-Base interactions energy: -146.239 where: short stacking energy: -66.238 Base-Backbone interact. energy: -0.340 local terms energy: -93.050891 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -236.800273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.800273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.613788 (E_RNA) where: Base-Base interactions energy: -146.483 where: short stacking energy: -78.896 Base-Backbone interact. energy: 1.834 local terms energy: -92.964643 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -243.712886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.712886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.981446 (E_RNA) where: Base-Base interactions energy: -148.064 where: short stacking energy: -74.747 Base-Backbone interact. energy: -0.221 local terms energy: -95.696115 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 0.269 (S_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: 15 Temperature: 1.350000 Total energy: -226.517205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.517205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.811293 (E_RNA) where: Base-Base interactions energy: -124.048 where: short stacking energy: -60.768 Base-Backbone interact. energy: -0.687 local terms energy: -102.076103 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.294 (S_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: -376.776675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.776675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.868104 (E_RNA) where: Base-Base interactions energy: -242.127 where: short stacking energy: -111.971 Base-Backbone interact. energy: -1.032 local terms energy: -133.709340 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -281.525918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.525918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.130085 (E_RNA) where: Base-Base interactions energy: -166.004 where: short stacking energy: -86.237 Base-Backbone interact. energy: 0.323 local terms energy: -116.449293 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -291.829012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.829012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.016052 (E_RNA) where: Base-Base interactions energy: -172.374 where: short stacking energy: -95.747 Base-Backbone interact. energy: -0.276 local terms energy: -119.365327 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.187 (S_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: 16 Temperature: 1.050000 Total energy: -279.257470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.257470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.460690 (E_RNA) where: Base-Base interactions energy: -160.907 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.144 local terms energy: -118.409758 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -254.749958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.749958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.783544 (E_RNA) where: Base-Base interactions energy: -154.987 where: short stacking energy: -79.990 Base-Backbone interact. energy: -0.256 local terms energy: -99.540409 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -268.213937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.213937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.359466 (E_RNA) where: Base-Base interactions energy: -153.077 where: short stacking energy: -63.249 Base-Backbone interact. energy: -0.664 local terms energy: -114.618567 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -260.642640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.642640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.694138 (E_RNA) where: Base-Base interactions energy: -165.343 where: short stacking energy: -72.537 Base-Backbone interact. energy: 0.204 local terms energy: -95.555322 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -10.271 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -247.354734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.354734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.411048 (E_RNA) where: Base-Base interactions energy: -156.265 where: short stacking energy: -74.663 Base-Backbone interact. energy: -0.329 local terms energy: -90.816725 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -240.338812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.338812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.771079 (E_RNA) where: Base-Base interactions energy: -139.148 where: short stacking energy: -60.322 Base-Backbone interact. energy: 0.181 local terms energy: -101.804078 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.432 (S_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: 16 Temperature: 1.350000 Total energy: -222.316547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.316547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.496956 (E_RNA) where: Base-Base interactions energy: -133.934 where: short stacking energy: -67.313 Base-Backbone interact. energy: -1.678 local terms energy: -86.885028 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.180 (S_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: -380.525868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.525868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.591468 (E_RNA) where: Base-Base interactions energy: -251.122 where: short stacking energy: -109.087 Base-Backbone interact. energy: -1.677 local terms energy: -127.791856 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -287.817669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.817669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.886351 (E_RNA) where: Base-Base interactions energy: -172.824 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.060 local terms energy: -115.002635 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -277.934810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.934810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.413369 (E_RNA) where: Base-Base interactions energy: -167.762 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.109 local terms energy: -110.543244 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.479 (S_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: 17 Temperature: 1.050000 Total energy: -282.709024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.709024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.803766 (E_RNA) where: Base-Base interactions energy: -158.666 where: short stacking energy: -78.648 Base-Backbone interact. energy: -0.466 local terms energy: -123.671676 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -265.069544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.069544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.324848 (E_RNA) where: Base-Base interactions energy: -160.479 where: short stacking energy: -81.607 Base-Backbone interact. energy: 0.382 local terms energy: -105.227520 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.255 (S_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: -267.045680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.045680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.175088 (E_RNA) where: Base-Base interactions energy: -161.404 where: short stacking energy: -81.439 Base-Backbone interact. energy: -0.016 local terms energy: -105.754628 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -244.320071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.320071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.415436 (E_RNA) where: Base-Base interactions energy: -143.673 where: short stacking energy: -68.236 Base-Backbone interact. energy: 2.494 local terms energy: -103.236607 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -243.744579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.744579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.221889 (E_RNA) where: Base-Base interactions energy: -136.199 where: short stacking energy: -65.526 Base-Backbone interact. energy: -0.561 local terms energy: -107.462441 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -226.118194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.118194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.123880 (E_RNA) where: Base-Base interactions energy: -127.249 where: short stacking energy: -58.485 Base-Backbone interact. energy: -1.949 local terms energy: -96.926368 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: 0.006 (S_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: 17 Temperature: 1.350000 Total energy: -222.573609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.573609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.971446 (E_RNA) where: Base-Base interactions energy: -119.501 where: short stacking energy: -54.764 Base-Backbone interact. energy: -0.778 local terms energy: -102.692385 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 0.398 (S_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: 18 Temperature: 0.900000 Total energy: -379.598644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.598644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.700642 (E_RNA) where: Base-Base interactions energy: -255.680 where: short stacking energy: -109.883 Base-Backbone interact. energy: -0.626 local terms energy: -123.394960 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -298.847134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.847134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.847134 (E_RNA) where: Base-Base interactions energy: -180.722 where: short stacking energy: -90.571 Base-Backbone interact. energy: -0.263 local terms energy: -117.861386 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -31.323 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -298.673867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.673867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.401162 (E_RNA) where: Base-Base interactions energy: -169.460 where: short stacking energy: -85.259 Base-Backbone interact. energy: -0.331 local terms energy: -129.610325 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.727 (S_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: 18 Temperature: 1.050000 Total energy: -278.588585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.588585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.588585 (E_RNA) where: Base-Base interactions energy: -159.520 where: short stacking energy: -76.812 Base-Backbone interact. energy: 0.961 local terms energy: -120.029033 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -23.796 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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -261.660256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.660256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.902418 (E_RNA) where: Base-Base interactions energy: -154.838 where: short stacking energy: -61.633 Base-Backbone interact. energy: -1.272 local terms energy: -105.792626 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.242 (S_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: 18 Temperature: 1.150000 Total energy: -249.290860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.290860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.407928 (E_RNA) where: Base-Base interactions energy: -152.292 where: short stacking energy: -79.745 Base-Backbone interact. energy: -0.919 local terms energy: -96.197102 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -251.278934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.278934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.512262 (E_RNA) where: Base-Base interactions energy: -155.398 where: short stacking energy: -65.464 Base-Backbone interact. energy: -0.610 local terms energy: -95.503883 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -240.150185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.150185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.201328 (E_RNA) where: Base-Base interactions energy: -143.089 where: short stacking energy: -60.119 Base-Backbone interact. energy: 1.235 local terms energy: -98.347137 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -239.410795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.410795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.547205 (E_RNA) where: Base-Base interactions energy: -139.186 where: short stacking energy: -55.171 Base-Backbone interact. energy: -0.862 local terms energy: -99.498892 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -226.769127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.769127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.866946 (E_RNA) where: Base-Base interactions energy: -134.135 where: short stacking energy: -57.483 Base-Backbone interact. energy: -1.242 local terms energy: -91.489979 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.098 (S_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: 19 Temperature: 0.900000 Total energy: -378.276570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.276570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.375512 (E_RNA) where: Base-Base interactions energy: -253.074 where: short stacking energy: -109.288 Base-Backbone interact. energy: -1.211 local terms energy: -124.089732 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -305.540210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.540210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.543328 (E_RNA) where: Base-Base interactions energy: -187.790 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.140 local terms energy: -117.613765 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.003 (S_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: -306.898971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.898971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.973260 (E_RNA) where: Base-Base interactions energy: -188.555 where: short stacking energy: -95.158 Base-Backbone interact. energy: -0.409 local terms energy: -118.009331 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -296.844473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.844473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.973638 (E_RNA) where: Base-Base interactions energy: -175.256 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.372 local terms energy: -121.345291 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.129 (S_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: 19 Temperature: 1.100000 Total energy: -264.691670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.691670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.705284 (E_RNA) where: Base-Base interactions energy: -160.251 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.041 local terms energy: -104.413869 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -259.103101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.103101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.194006 (E_RNA) where: Base-Base interactions energy: -149.561 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.752 local terms energy: -108.881469 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -254.160079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.160079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.455174 (E_RNA) where: Base-Base interactions energy: -139.659 where: short stacking energy: -71.586 Base-Backbone interact. energy: -0.476 local terms energy: -114.320511 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. 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: -249.457434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.457434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.633094 (E_RNA) where: Base-Base interactions energy: -159.362 where: short stacking energy: -73.819 Base-Backbone interact. energy: 0.744 local terms energy: -91.015595 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -227.685818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.685818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.694805 (E_RNA) where: Base-Base interactions energy: -137.503 where: short stacking energy: -64.239 Base-Backbone interact. energy: -0.708 local terms energy: -89.483336 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -219.673565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.673565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.713090 (E_RNA) where: Base-Base interactions energy: -136.377 where: short stacking energy: -53.092 Base-Backbone interact. energy: 0.347 local terms energy: -83.683794 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.040 (S_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: 20 Temperature: 0.900000 Total energy: -380.711584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.711584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.792272 (E_RNA) where: Base-Base interactions energy: -257.405 where: short stacking energy: -105.535 Base-Backbone interact. energy: -0.050 local terms energy: -123.337383 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -322.086898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.086898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.119402 (E_RNA) where: Base-Base interactions energy: -200.913 where: short stacking energy: -93.535 Base-Backbone interact. energy: 0.118 local terms energy: -121.323967 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -320.721201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.721201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.881007 (E_RNA) where: Base-Base interactions energy: -209.493 where: short stacking energy: -83.414 Base-Backbone interact. energy: -0.339 local terms energy: -111.049754 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.160 (S_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: 20 Temperature: 1.050000 Total energy: -289.048354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.048354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.076859 (E_RNA) where: Base-Base interactions energy: -156.826 where: short stacking energy: -81.413 Base-Backbone interact. energy: -0.155 local terms energy: -132.095949 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.029 (S_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: 20 Temperature: 1.100000 Total energy: -262.553692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.553692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.589015 (E_RNA) where: Base-Base interactions energy: -156.461 where: short stacking energy: -75.339 Base-Backbone interact. energy: 0.604 local terms energy: -106.731986 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -253.323042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.323042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.369271 (E_RNA) where: Base-Base interactions energy: -158.819 where: short stacking energy: -76.458 Base-Backbone interact. energy: -0.350 local terms energy: -94.200480 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -243.179604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.179604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.514754 (E_RNA) where: Base-Base interactions energy: -137.302 where: short stacking energy: -68.344 Base-Backbone interact. energy: -0.213 local terms energy: -106.000697 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. 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: -227.312173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.312173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.499645 (E_RNA) where: Base-Base interactions energy: -141.773 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.561 local terms energy: -85.165921 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.187 (S_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: 20 Temperature: 1.300000 Total energy: -225.872222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.872222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.185793 (E_RNA) where: Base-Base interactions energy: -130.038 where: short stacking energy: -51.090 Base-Backbone interact. energy: -0.688 local terms energy: -95.460197 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -228.045511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.045511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.187180 (E_RNA) where: Base-Base interactions energy: -134.182 where: short stacking energy: -62.147 Base-Backbone interact. energy: -0.292 local terms energy: -93.713239 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.142 (S_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: 21 Temperature: 0.900000 Total energy: -387.248226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.248226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.324927 (E_RNA) where: Base-Base interactions energy: -264.916 where: short stacking energy: -106.920 Base-Backbone interact. energy: 0.758 local terms energy: -123.167630 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -320.918716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.918716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.069048 (E_RNA) where: Base-Base interactions energy: -209.105 where: short stacking energy: -95.326 Base-Backbone interact. energy: -0.953 local terms energy: -111.010919 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -315.151374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.151374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.200599 (E_RNA) where: Base-Base interactions energy: -193.204 where: short stacking energy: -98.620 Base-Backbone interact. energy: -0.191 local terms energy: -121.805913 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.049 (S_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: 21 Temperature: 1.050000 Total energy: -292.380394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.380394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.381841 (E_RNA) where: Base-Base interactions energy: -183.660 where: short stacking energy: -98.568 Base-Backbone interact. energy: -0.723 local terms energy: -107.999472 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -257.497192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.497192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.597413 (E_RNA) where: Base-Base interactions energy: -148.639 where: short stacking energy: -74.404 Base-Backbone interact. energy: -0.412 local terms energy: -108.546858 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.100 (S_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: 21 Temperature: 1.150000 Total energy: -245.087080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.087080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.128701 (E_RNA) where: Base-Base interactions energy: -132.279 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.447 local terms energy: -112.402525 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -236.515790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.515790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.751166 (E_RNA) where: Base-Base interactions energy: -126.180 where: short stacking energy: -55.812 Base-Backbone interact. energy: -0.356 local terms energy: -110.215213 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -13.293 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -238.258622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.258622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.374314 (E_RNA) where: Base-Base interactions energy: -133.970 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.294 local terms energy: -104.109557 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. 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: -226.796036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.796036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.998519 (E_RNA) where: Base-Base interactions energy: -138.313 where: short stacking energy: -49.959 Base-Backbone interact. energy: -0.466 local terms energy: -88.219091 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -225.873482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.873482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.265567 (E_RNA) where: Base-Base interactions energy: -135.714 where: short stacking energy: -68.348 Base-Backbone interact. energy: -0.338 local terms energy: -90.213432 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.392 (S_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: 22 Temperature: 0.900000 Total energy: -393.409207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.409207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.621372 (E_RNA) where: Base-Base interactions energy: -264.267 where: short stacking energy: -116.040 Base-Backbone interact. energy: -0.914 local terms energy: -128.440525 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -316.888083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.888083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.888083 (E_RNA) where: Base-Base interactions energy: -193.035 where: short stacking energy: -99.832 Base-Backbone interact. energy: -1.168 local terms energy: -122.685033 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -308.891165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.891165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.948055 (E_RNA) where: Base-Base interactions energy: -189.161 where: short stacking energy: -81.557 Base-Backbone interact. energy: -1.296 local terms energy: -118.490710 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.057 (S_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: 22 Temperature: 1.050000 Total energy: -282.362689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.362689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.599792 (E_RNA) where: Base-Base interactions energy: -175.955 where: short stacking energy: -89.825 Base-Backbone interact. energy: -0.094 local terms energy: -106.550669 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.237 (S_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: 22 Temperature: 1.100000 Total energy: -260.835233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.835233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.997117 (E_RNA) where: Base-Base interactions energy: -159.190 where: short stacking energy: -76.697 Base-Backbone interact. energy: 2.313 local terms energy: -104.119919 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.162 (S_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: 22 Temperature: 1.150000 Total energy: -250.756625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.756625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.167531 (E_RNA) where: Base-Base interactions energy: -142.486 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.346 local terms energy: -108.335349 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -247.366295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.366295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.522133 (E_RNA) where: Base-Base interactions energy: -139.802 where: short stacking energy: -70.623 Base-Backbone interact. energy: -0.168 local terms energy: -107.551553 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.156 (S_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: 22 Temperature: 1.250000 Total energy: -220.444579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.444579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.704756 (E_RNA) where: Base-Base interactions energy: -123.180 where: short stacking energy: -63.017 Base-Backbone interact. energy: -0.507 local terms energy: -97.017567 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -231.126987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.126987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.316463 (E_RNA) where: Base-Base interactions energy: -131.617 where: short stacking energy: -74.800 Base-Backbone interact. energy: -0.314 local terms energy: -99.385888 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. 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: -213.703447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.703447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.457432 (E_RNA) where: Base-Base interactions energy: -128.061 where: short stacking energy: -59.075 Base-Backbone interact. energy: -0.868 local terms energy: -85.528480 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.754 (S_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: 23 Temperature: 0.900000 Total energy: -390.348964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.348964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.638059 (E_RNA) where: Base-Base interactions energy: -266.505 where: short stacking energy: -112.159 Base-Backbone interact. energy: -0.803 local terms energy: -123.329452 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -333.438727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.438727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.564082 (E_RNA) where: Base-Base interactions energy: -220.023 where: short stacking energy: -113.693 Base-Backbone interact. energy: -0.167 local terms energy: -113.374386 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -282.627882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.627882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.995743 (E_RNA) where: Base-Base interactions energy: -174.119 where: short stacking energy: -80.328 Base-Backbone interact. energy: -0.597 local terms energy: -108.279971 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.368 (S_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: 23 Temperature: 1.050000 Total energy: -282.972828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.972828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.972828 (E_RNA) where: Base-Base interactions energy: -154.722 where: short stacking energy: -85.957 Base-Backbone interact. energy: -0.550 local terms energy: -127.700211 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -255.395185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.395185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.399414 (E_RNA) where: Base-Base interactions energy: -148.659 where: short stacking energy: -70.114 Base-Backbone interact. energy: -0.439 local terms energy: -106.300842 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -253.242700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.242700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.268689 (E_RNA) where: Base-Base interactions energy: -151.817 where: short stacking energy: -85.525 Base-Backbone interact. energy: -0.076 local terms energy: -101.375946 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -246.164076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.164076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.168421 (E_RNA) where: Base-Base interactions energy: -143.019 where: short stacking energy: -73.376 Base-Backbone interact. energy: 0.045 local terms energy: -103.194482 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -250.677436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.677436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.822056 (E_RNA) where: Base-Base interactions energy: -149.041 where: short stacking energy: -58.023 Base-Backbone interact. energy: -0.613 local terms energy: -101.168830 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -227.067325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.067325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.445343 (E_RNA) where: Base-Base interactions energy: -135.717 where: short stacking energy: -57.545 Base-Backbone interact. energy: -0.681 local terms energy: -91.046959 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. 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: -223.396159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.396159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.692169 (E_RNA) where: Base-Base interactions energy: -132.104 where: short stacking energy: -64.517 Base-Backbone interact. energy: -1.235 local terms energy: -90.352738 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.296 (S_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: 24 Temperature: 0.900000 Total energy: -388.331271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.331271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.354490 (E_RNA) where: Base-Base interactions energy: -269.474 where: short stacking energy: -111.774 Base-Backbone interact. energy: -2.103 local terms energy: -116.777091 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -318.326573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.326573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.395806 (E_RNA) where: Base-Base interactions energy: -195.447 where: short stacking energy: -89.070 Base-Backbone interact. energy: -0.696 local terms energy: -122.252293 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -294.866968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.866968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.002662 (E_RNA) where: Base-Base interactions energy: -175.175 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.202 local terms energy: -119.624995 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -286.626454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.626454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.782010 (E_RNA) where: Base-Base interactions energy: -177.925 where: short stacking energy: -86.776 Base-Backbone interact. energy: -1.642 local terms energy: -107.214738 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -262.869430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.869430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.928257 (E_RNA) where: Base-Base interactions energy: -155.828 where: short stacking energy: -75.516 Base-Backbone interact. energy: 0.175 local terms energy: -107.275693 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.059 (S_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: 24 Temperature: 1.150000 Total energy: -248.379384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.379384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.449600 (E_RNA) where: Base-Base interactions energy: -151.120 where: short stacking energy: -74.821 Base-Backbone interact. energy: 0.359 local terms energy: -97.688347 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -253.539192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.539192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.805035 (E_RNA) where: Base-Base interactions energy: -148.807 where: short stacking energy: -82.296 Base-Backbone interact. energy: -0.221 local terms energy: -104.776645 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -232.965896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.965896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.046914 (E_RNA) where: Base-Base interactions energy: -136.001 where: short stacking energy: -64.032 Base-Backbone interact. energy: -2.206 local terms energy: -94.839227 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. 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: -230.202927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.202927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.348776 (E_RNA) where: Base-Base interactions energy: -140.926 where: short stacking energy: -65.400 Base-Backbone interact. energy: -0.161 local terms energy: -89.261629 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -226.402617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.402617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.490744 (E_RNA) where: Base-Base interactions energy: -149.272 where: short stacking energy: -59.701 Base-Backbone interact. energy: -0.540 local terms energy: -76.678730 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.088 (S_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: 25 Temperature: 0.900000 Total energy: -390.018348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.018348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.066543 (E_RNA) where: Base-Base interactions energy: -266.385 where: short stacking energy: -110.930 Base-Backbone interact. energy: -1.627 local terms energy: -122.055274 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -330.562421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.562421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.697275 (E_RNA) where: Base-Base interactions energy: -201.046 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.097 local terms energy: -129.554215 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -306.672827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.672827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.810899 (E_RNA) where: Base-Base interactions energy: -191.269 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.029 local terms energy: -115.513332 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -285.390115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.390115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.626528 (E_RNA) where: Base-Base interactions energy: -161.461 where: short stacking energy: -80.409 Base-Backbone interact. energy: -0.413 local terms energy: -123.752998 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.236 (S_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: 25 Temperature: 1.100000 Total energy: -252.706708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.706708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.908673 (E_RNA) where: Base-Base interactions energy: -149.932 where: short stacking energy: -69.884 Base-Backbone interact. energy: -0.031 local terms energy: -102.945978 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.202 (S_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: -277.736955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.736955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.936502 (E_RNA) where: Base-Base interactions energy: -156.661 where: short stacking energy: -75.401 Base-Backbone interact. energy: -1.034 local terms energy: -120.240835 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.200 (S_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: 25 Temperature: 1.200000 Total energy: -246.721401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.721401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.814071 (E_RNA) where: Base-Base interactions energy: -152.326 where: short stacking energy: -59.511 Base-Backbone interact. energy: -0.960 local terms energy: -93.528593 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. 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: -266.689682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.689682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.769514 (E_RNA) where: Base-Base interactions energy: -158.413 where: short stacking energy: -80.835 Base-Backbone interact. energy: -0.286 local terms energy: -108.070631 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -225.553616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.553616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.795324 (E_RNA) where: Base-Base interactions energy: -126.001 where: short stacking energy: -54.032 Base-Backbone interact. energy: -1.100 local terms energy: -98.694414 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -220.881211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.881211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.339455 (E_RNA) where: Base-Base interactions energy: -126.277 where: short stacking energy: -70.754 Base-Backbone interact. energy: 1.011 local terms energy: -97.073194 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 1.458 (S_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: 26 Temperature: 0.900000 Total energy: -379.881092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.881092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.961435 (E_RNA) where: Base-Base interactions energy: -254.825 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.925 local terms energy: -124.210790 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -341.119372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.119372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.255800 (E_RNA) where: Base-Base interactions energy: -209.076 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.536 local terms energy: -131.644444 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -273.944387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.944387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.153909 (E_RNA) where: Base-Base interactions energy: -180.016 where: short stacking energy: -76.209 Base-Backbone interact. energy: 0.132 local terms energy: -94.269291 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -315.773037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.773037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.891702 (E_RNA) where: Base-Base interactions energy: -200.201 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.154 local terms energy: -115.536344 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.119 (S_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: 26 Temperature: 1.100000 Total energy: -253.700554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.700554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.868350 (E_RNA) where: Base-Base interactions energy: -155.516 where: short stacking energy: -69.282 Base-Backbone interact. energy: -0.353 local terms energy: -97.999358 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 0.168 (S_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: -246.446316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.446316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.756091 (E_RNA) where: Base-Base interactions energy: -148.621 where: short stacking energy: -74.910 Base-Backbone interact. energy: -0.209 local terms energy: -97.926213 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.310 (S_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: -242.243086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.243086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.715160 (E_RNA) where: Base-Base interactions energy: -135.861 where: short stacking energy: -69.026 Base-Backbone interact. energy: -0.173 local terms energy: -106.680425 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.472 (S_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: 26 Temperature: 1.250000 Total energy: -251.687078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.687078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.733083 (E_RNA) where: Base-Base interactions energy: -152.962 where: short stacking energy: -72.026 Base-Backbone interact. energy: 0.850 local terms energy: -99.620735 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -245.536861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.536861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.702221 (E_RNA) where: Base-Base interactions energy: -147.470 where: short stacking energy: -73.227 Base-Backbone interact. energy: -0.294 local terms energy: -97.938051 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -224.489157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.489157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.659368 (E_RNA) where: Base-Base interactions energy: -133.906 where: short stacking energy: -62.360 Base-Backbone interact. energy: -0.525 local terms energy: -90.228586 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.170 (S_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: 27 Temperature: 0.900000 Total energy: -383.576299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.576299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.647290 (E_RNA) where: Base-Base interactions energy: -269.655 where: short stacking energy: -101.403 Base-Backbone interact. energy: 1.034 local terms energy: -115.026708 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -335.858108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.858108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.873548 (E_RNA) where: Base-Base interactions energy: -209.413 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.594 local terms energy: -125.866765 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -292.635117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.635117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.987626 (E_RNA) where: Base-Base interactions energy: -168.816 where: short stacking energy: -87.748 Base-Backbone interact. energy: -0.322 local terms energy: -123.849892 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -263.637580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.637580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.040442 (E_RNA) where: Base-Base interactions energy: -157.668 where: short stacking energy: -67.516 Base-Backbone interact. energy: -0.951 local terms energy: -105.422172 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -13.312 Dist. restrs. and SS energy: 0.403 (S_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: 27 Temperature: 1.100000 Total energy: -281.324448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.324448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.388804 (E_RNA) where: Base-Base interactions energy: -175.373 where: short stacking energy: -88.918 Base-Backbone interact. energy: 1.136 local terms energy: -107.150864 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.064 (S_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: 27 Temperature: 1.150000 Total energy: -246.403966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.403966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.905131 (E_RNA) where: Base-Base interactions energy: -142.064 where: short stacking energy: -75.456 Base-Backbone interact. energy: -0.767 local terms energy: -104.074532 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -248.277196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.277196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.340063 (E_RNA) where: Base-Base interactions energy: -146.603 where: short stacking energy: -58.553 Base-Backbone interact. energy: -1.325 local terms energy: -100.412099 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.063 (S_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: 27 Temperature: 1.250000 Total energy: -230.092018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.092018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.433599 (E_RNA) where: Base-Base interactions energy: -139.190 where: short stacking energy: -55.838 Base-Backbone interact. energy: 3.516 local terms energy: -94.759875 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -231.835823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.835823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.921573 (E_RNA) where: Base-Base interactions energy: -138.425 where: short stacking energy: -58.708 Base-Backbone interact. energy: 1.041 local terms energy: -94.538034 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -239.799277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.799277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.862821 (E_RNA) where: Base-Base interactions energy: -137.826 where: short stacking energy: -71.380 Base-Backbone interact. energy: -0.243 local terms energy: -101.793354 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -392.725140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.725140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.897119 (E_RNA) where: Base-Base interactions energy: -271.238 where: short stacking energy: -112.285 Base-Backbone interact. energy: -0.538 local terms energy: -121.121194 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -347.602001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.602001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.602001 (E_RNA) where: Base-Base interactions energy: -214.169 where: short stacking energy: -123.275 Base-Backbone interact. energy: -0.082 local terms energy: -133.351150 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -291.478635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.478635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.508699 (E_RNA) where: Base-Base interactions energy: -173.205 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.439 local terms energy: -117.863955 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -272.316633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.316633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.379758 (E_RNA) where: Base-Base interactions energy: -155.577 where: short stacking energy: -80.364 Base-Backbone interact. energy: -0.675 local terms energy: -116.127549 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -278.700267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.700267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.071111 (E_RNA) where: Base-Base interactions energy: -171.502 where: short stacking energy: -87.605 Base-Backbone interact. energy: 0.187 local terms energy: -107.756168 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.371 (S_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: 28 Temperature: 1.150000 Total energy: -263.830176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.830176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.415401 (E_RNA) where: Base-Base interactions energy: -153.709 where: short stacking energy: -80.615 Base-Backbone interact. energy: -0.190 local terms energy: -110.516106 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -244.683000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.683000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029666 (E_RNA) where: Base-Base interactions energy: -125.348 where: short stacking energy: -64.438 Base-Backbone interact. energy: -0.367 local terms energy: -119.314086 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.347 (S_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: 28 Temperature: 1.250000 Total energy: -238.186794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.186794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.339700 (E_RNA) where: Base-Base interactions energy: -147.726 where: short stacking energy: -64.175 Base-Backbone interact. energy: -0.445 local terms energy: -90.168615 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -233.698411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.698411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.700357 (E_RNA) where: Base-Base interactions energy: -136.817 where: short stacking energy: -56.266 Base-Backbone interact. energy: -0.676 local terms energy: -96.207520 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -214.635470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.635470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.828684 (E_RNA) where: Base-Base interactions energy: -136.894 where: short stacking energy: -62.288 Base-Backbone interact. energy: -1.787 local terms energy: -76.147484 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -382.695506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.695506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.809457 (E_RNA) where: Base-Base interactions energy: -255.250 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.912 local terms energy: -126.647761 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -331.498736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.498736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.498736 (E_RNA) where: Base-Base interactions energy: -202.691 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.006 local terms energy: -128.802498 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -29.179 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: 29 Temperature: 1.000000 Total energy: -288.689465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.689465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.741825 (E_RNA) where: Base-Base interactions energy: -172.024 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.413 local terms energy: -116.305434 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.052 (S_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: 29 Temperature: 1.050000 Total energy: -277.285721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.285721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.292726 (E_RNA) where: Base-Base interactions energy: -156.008 where: short stacking energy: -80.780 Base-Backbone interact. energy: -1.710 local terms energy: -119.574610 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -273.155995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.155995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.779739 (E_RNA) where: Base-Base interactions energy: -153.144 where: short stacking energy: -83.314 Base-Backbone interact. energy: -0.100 local terms energy: -120.536006 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.624 (S_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: -258.068943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.068943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.167738 (E_RNA) where: Base-Base interactions energy: -162.309 where: short stacking energy: -68.783 Base-Backbone interact. energy: -0.780 local terms energy: -95.078653 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -251.099543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.099543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.271912 (E_RNA) where: Base-Base interactions energy: -151.689 where: short stacking energy: -73.576 Base-Backbone interact. energy: -0.288 local terms energy: -99.294390 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -216.968072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.968072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.200775 (E_RNA) where: Base-Base interactions energy: -135.292 where: short stacking energy: -69.860 Base-Backbone interact. energy: 2.910 local terms energy: -84.818727 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -237.312824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.312824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.457450 (E_RNA) where: Base-Base interactions energy: -140.053 where: short stacking energy: -62.219 Base-Backbone interact. energy: -1.422 local terms energy: -95.981964 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -201.630935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.630935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.077232 (E_RNA) where: Base-Base interactions energy: -122.281 where: short stacking energy: -47.729 Base-Backbone interact. energy: -0.200 local terms energy: -79.596080 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.446 (S_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: 30 Temperature: 0.900000 Total energy: -394.362086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.362086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.780227 (E_RNA) where: Base-Base interactions energy: -267.458 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.953 local terms energy: -126.369228 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -326.367633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.367633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.742659 (E_RNA) where: Base-Base interactions energy: -197.275 where: short stacking energy: -105.638 Base-Backbone interact. energy: -0.093 local terms energy: -129.375345 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -321.990646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.990646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.990646 (E_RNA) where: Base-Base interactions energy: -200.336 where: short stacking energy: -101.437 Base-Backbone interact. energy: -0.479 local terms energy: -121.176486 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -263.955977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.955977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.560833 (E_RNA) where: Base-Base interactions energy: -150.164 where: short stacking energy: -73.582 Base-Backbone interact. energy: -0.150 local terms energy: -114.246739 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -269.877340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.877340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.161284 (E_RNA) where: Base-Base interactions energy: -154.453 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.093 local terms energy: -115.615041 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -262.589843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.589843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.622190 (E_RNA) where: Base-Base interactions energy: -162.504 where: short stacking energy: -76.362 Base-Backbone interact. energy: -0.385 local terms energy: -99.733124 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -243.393237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.393237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.436789 (E_RNA) where: Base-Base interactions energy: -144.933 where: short stacking energy: -69.542 Base-Backbone interact. energy: 0.423 local terms energy: -98.927034 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -231.510847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.510847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.921434 (E_RNA) where: Base-Base interactions energy: -131.782 where: short stacking energy: -56.368 Base-Backbone interact. energy: -0.227 local terms energy: -99.912524 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -229.066179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.066179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.095985 (E_RNA) where: Base-Base interactions energy: -127.108 where: short stacking energy: -62.104 Base-Backbone interact. energy: 1.294 local terms energy: -103.281905 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -209.914944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.914944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.130008 (E_RNA) where: Base-Base interactions energy: -124.904 where: short stacking energy: -50.058 Base-Backbone interact. energy: -0.059 local terms energy: -85.166814 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.215 (S_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: 31 Temperature: 0.900000 Total energy: -391.375011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.375011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.462825 (E_RNA) where: Base-Base interactions energy: -262.448 where: short stacking energy: -113.377 Base-Backbone interact. energy: 0.058 local terms energy: -129.073137 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -323.099884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.099884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.243984 (E_RNA) where: Base-Base interactions energy: -197.550 where: short stacking energy: -93.143 Base-Backbone interact. energy: -0.348 local terms energy: -125.346902 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -323.829266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.829266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.890846 (E_RNA) where: Base-Base interactions energy: -188.539 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.209 local terms energy: -135.142866 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -281.416677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.416677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.490620 (E_RNA) where: Base-Base interactions energy: -160.185 where: short stacking energy: -82.186 Base-Backbone interact. energy: 1.350 local terms energy: -122.656278 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.074 (S_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: 31 Temperature: 1.100000 Total energy: -261.678382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.678382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.678382 (E_RNA) where: Base-Base interactions energy: -163.118 where: short stacking energy: -87.794 Base-Backbone interact. energy: 1.488 local terms energy: -100.048125 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -22.209 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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -250.994753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.994753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.153889 (E_RNA) where: Base-Base interactions energy: -158.181 where: short stacking energy: -73.024 Base-Backbone interact. energy: -1.418 local terms energy: -91.554867 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -248.250872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.250872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.373013 (E_RNA) where: Base-Base interactions energy: -148.257 where: short stacking energy: -74.433 Base-Backbone interact. energy: -0.379 local terms energy: -99.736514 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.122 (S_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: 31 Temperature: 1.250000 Total energy: -231.999626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.999626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.176963 (E_RNA) where: Base-Base interactions energy: -128.283 where: short stacking energy: -60.036 Base-Backbone interact. energy: -0.812 local terms energy: -103.081852 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -235.481662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.481662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.954470 (E_RNA) where: Base-Base interactions energy: -131.182 where: short stacking energy: -61.934 Base-Backbone interact. energy: -0.461 local terms energy: -104.311986 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -227.820289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.820289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.335746 (E_RNA) where: Base-Base interactions energy: -125.698 where: short stacking energy: -66.334 Base-Backbone interact. energy: -0.812 local terms energy: -101.824859 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.515 (S_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: 32 Temperature: 0.900000 Total energy: -390.914220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.914220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.945132 (E_RNA) where: Base-Base interactions energy: -260.719 where: short stacking energy: -113.573 Base-Backbone interact. energy: -0.403 local terms energy: -129.823243 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -356.479793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.479793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.683474 (E_RNA) where: Base-Base interactions energy: -223.313 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.346 local terms energy: -133.024279 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.204 (S_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: 32 Temperature: 1.000000 Total energy: -292.181368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.181368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.398610 (E_RNA) where: Base-Base interactions energy: -171.037 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.176 local terms energy: -121.185103 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -276.047717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.047717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.224082 (E_RNA) where: Base-Base interactions energy: -159.145 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.205 local terms energy: -116.874740 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.176 (S_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: 32 Temperature: 1.100000 Total energy: -262.259061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.259061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.298339 (E_RNA) where: Base-Base interactions energy: -164.849 where: short stacking energy: -81.068 Base-Backbone interact. energy: -0.672 local terms energy: -96.777348 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.039 (S_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: 32 Temperature: 1.150000 Total energy: -261.379250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.379250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.606335 (E_RNA) where: Base-Base interactions energy: -150.982 where: short stacking energy: -70.588 Base-Backbone interact. energy: 0.722 local terms energy: -111.346516 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.227 (S_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: 32 Temperature: 1.200000 Total energy: -254.292987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.292987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.335105 (E_RNA) where: Base-Base interactions energy: -153.704 where: short stacking energy: -73.597 Base-Backbone interact. energy: 1.901 local terms energy: -102.531939 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -239.084683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.084683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.084683 (E_RNA) where: Base-Base interactions energy: -152.628 where: short stacking energy: -68.087 Base-Backbone interact. energy: 0.293 local terms energy: -86.749623 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -228.481469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.481469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.745197 (E_RNA) where: Base-Base interactions energy: -144.185 where: short stacking energy: -61.203 Base-Backbone interact. energy: -0.572 local terms energy: -83.988146 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -218.736734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.736734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.096619 (E_RNA) where: Base-Base interactions energy: -132.180 where: short stacking energy: -61.351 Base-Backbone interact. energy: -0.745 local terms energy: -86.171536 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.360 (S_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: 33 Temperature: 0.900000 Total energy: -387.126554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.126554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.169241 (E_RNA) where: Base-Base interactions energy: -268.321 where: short stacking energy: -108.109 Base-Backbone interact. energy: -0.643 local terms energy: -118.204848 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -343.146701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.146701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.217973 (E_RNA) where: Base-Base interactions energy: -220.131 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.839 local terms energy: -122.248214 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.071 (S_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: 33 Temperature: 1.000000 Total energy: -303.929125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.929125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.019215 (E_RNA) where: Base-Base interactions energy: -171.647 where: short stacking energy: -92.281 Base-Backbone interact. energy: -0.645 local terms energy: -131.727178 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -303.579736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.579736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.634654 (E_RNA) where: Base-Base interactions energy: -185.595 where: short stacking energy: -92.797 Base-Backbone interact. energy: -0.055 local terms energy: -117.984702 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -267.610295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.610295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.731099 (E_RNA) where: Base-Base interactions energy: -162.902 where: short stacking energy: -85.346 Base-Backbone interact. energy: 0.464 local terms energy: -105.293713 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.121 (S_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: 33 Temperature: 1.150000 Total energy: -246.977543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.977543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.155169 (E_RNA) where: Base-Base interactions energy: -148.859 where: short stacking energy: -79.059 Base-Backbone interact. energy: -1.389 local terms energy: -96.907058 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -244.032764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.032764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.116509 (E_RNA) where: Base-Base interactions energy: -131.417 where: short stacking energy: -58.284 Base-Backbone interact. energy: -0.235 local terms energy: -112.464440 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. 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: -235.376063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.376063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.438895 (E_RNA) where: Base-Base interactions energy: -140.537 where: short stacking energy: -59.200 Base-Backbone interact. energy: -0.854 local terms energy: -94.048126 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -226.740192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.740192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.973140 (E_RNA) where: Base-Base interactions energy: -138.828 where: short stacking energy: -63.545 Base-Backbone interact. energy: -0.394 local terms energy: -87.750724 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -219.236630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.236630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.625877 (E_RNA) where: Base-Base interactions energy: -126.056 where: short stacking energy: -54.176 Base-Backbone interact. energy: -0.214 local terms energy: -93.355874 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.389 (S_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: -388.784436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.784436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.821845 (E_RNA) where: Base-Base interactions energy: -265.421 where: short stacking energy: -108.067 Base-Backbone interact. energy: 0.201 local terms energy: -123.602049 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -339.932691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.932691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.960453 (E_RNA) where: Base-Base interactions energy: -221.856 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.649 local terms energy: -117.455327 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -313.546935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.546935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.621914 (E_RNA) where: Base-Base interactions energy: -188.604 where: short stacking energy: -108.839 Base-Backbone interact. energy: -0.948 local terms energy: -124.069819 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -248.616444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.616444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.649018 (E_RNA) where: Base-Base interactions energy: -150.744 where: short stacking energy: -68.607 Base-Backbone interact. energy: -0.301 local terms energy: -97.603785 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -282.803363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.803363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.963859 (E_RNA) where: Base-Base interactions energy: -162.370 where: short stacking energy: -87.459 Base-Backbone interact. energy: -0.378 local terms energy: -120.216079 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.160 (S_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: 34 Temperature: 1.150000 Total energy: -261.561987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.561987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.734195 (E_RNA) where: Base-Base interactions energy: -159.055 where: short stacking energy: -81.226 Base-Backbone interact. energy: 0.008 local terms energy: -102.686883 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -249.372789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.372789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.527694 (E_RNA) where: Base-Base interactions energy: -137.880 where: short stacking energy: -68.466 Base-Backbone interact. energy: -0.079 local terms energy: -111.568387 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -245.958555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.958555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.259682 (E_RNA) where: Base-Base interactions energy: -150.092 where: short stacking energy: -75.389 Base-Backbone interact. energy: 1.841 local terms energy: -98.008595 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -227.914930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.914930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.093191 (E_RNA) where: Base-Base interactions energy: -125.498 where: short stacking energy: -60.185 Base-Backbone interact. energy: -0.377 local terms energy: -102.217946 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -223.040248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.040248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.153817 (E_RNA) where: Base-Base interactions energy: -132.517 where: short stacking energy: -61.947 Base-Backbone interact. energy: 0.676 local terms energy: -91.312732 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.114 (S_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: -382.872125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.872125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.936636 (E_RNA) where: Base-Base interactions energy: -248.303 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.817 local terms energy: -133.816561 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -340.764938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.764938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.911610 (E_RNA) where: Base-Base interactions energy: -209.477 where: short stacking energy: -103.918 Base-Backbone interact. energy: -0.975 local terms energy: -130.459168 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -290.962418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.962418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.041462 (E_RNA) where: Base-Base interactions energy: -174.752 where: short stacking energy: -98.653 Base-Backbone interact. energy: -0.022 local terms energy: -116.267905 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -279.853042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.853042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.011044 (E_RNA) where: Base-Base interactions energy: -167.023 where: short stacking energy: -84.056 Base-Backbone interact. energy: -0.183 local terms energy: -112.805160 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -261.787728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.787728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.791659 (E_RNA) where: Base-Base interactions energy: -159.386 where: short stacking energy: -74.994 Base-Backbone interact. energy: -0.258 local terms energy: -102.147575 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.004 (S_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: 35 Temperature: 1.150000 Total energy: -253.698195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.698195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.798904 (E_RNA) where: Base-Base interactions energy: -154.410 where: short stacking energy: -75.438 Base-Backbone interact. energy: -0.164 local terms energy: -99.224921 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -232.245548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.245548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.690296 (E_RNA) where: Base-Base interactions energy: -137.653 where: short stacking energy: -55.890 Base-Backbone interact. energy: -0.772 local terms energy: -94.265734 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. 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: -242.137015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.137015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.271461 (E_RNA) where: Base-Base interactions energy: -132.277 where: short stacking energy: -68.634 Base-Backbone interact. energy: 0.499 local terms energy: -110.493702 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -233.391764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.391764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.747689 (E_RNA) where: Base-Base interactions energy: -144.113 where: short stacking energy: -68.005 Base-Backbone interact. energy: -0.394 local terms energy: -89.240376 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -221.250167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.250167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.547432 (E_RNA) where: Base-Base interactions energy: -132.871 where: short stacking energy: -62.907 Base-Backbone interact. energy: -0.646 local terms energy: -88.030270 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.297 (S_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: -381.492175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.492175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.553378 (E_RNA) where: Base-Base interactions energy: -255.122 where: short stacking energy: -106.577 Base-Backbone interact. energy: -0.705 local terms energy: -125.725834 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -313.263838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.263838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.263838 (E_RNA) where: Base-Base interactions energy: -198.199 where: short stacking energy: -109.132 Base-Backbone interact. energy: -0.150 local terms energy: -114.914613 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -305.353973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.353973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.547436 (E_RNA) where: Base-Base interactions energy: -175.517 where: short stacking energy: -100.040 Base-Backbone interact. energy: -0.098 local terms energy: -129.931909 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -280.379303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.379303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.442635 (E_RNA) where: Base-Base interactions energy: -160.920 where: short stacking energy: -79.115 Base-Backbone interact. energy: -0.705 local terms energy: -118.817527 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -278.537358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.537358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.952723 (E_RNA) where: Base-Base interactions energy: -155.662 where: short stacking energy: -86.948 Base-Backbone interact. energy: -0.809 local terms energy: -122.481581 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.415 (S_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: 36 Temperature: 1.150000 Total energy: -266.739753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.739753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.951596 (E_RNA) where: Base-Base interactions energy: -161.771 where: short stacking energy: -78.666 Base-Backbone interact. energy: -0.301 local terms energy: -104.879745 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -246.283164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.283164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.596529 (E_RNA) where: Base-Base interactions energy: -149.839 where: short stacking energy: -63.930 Base-Backbone interact. energy: -0.492 local terms energy: -96.265444 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. 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: -226.298255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.298255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.575957 (E_RNA) where: Base-Base interactions energy: -134.013 where: short stacking energy: -58.911 Base-Backbone interact. energy: -0.997 local terms energy: -91.566010 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -231.678273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.678273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.915467 (E_RNA) where: Base-Base interactions energy: -134.372 where: short stacking energy: -57.629 Base-Backbone interact. energy: 1.386 local terms energy: -98.929969 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -218.939559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.939559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.201338 (E_RNA) where: Base-Base interactions energy: -135.196 where: short stacking energy: -65.147 Base-Backbone interact. energy: -0.272 local terms energy: -83.733134 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.262 (S_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: -397.574485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.574485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.581092 (E_RNA) where: Base-Base interactions energy: -269.899 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.736 local terms energy: -126.946187 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -323.140914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.140914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.276971 (E_RNA) where: Base-Base interactions energy: -189.425 where: short stacking energy: -106.389 Base-Backbone interact. energy: -0.246 local terms energy: -133.606036 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.136 (S_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: -297.913576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.913576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.089023 (E_RNA) where: Base-Base interactions energy: -167.762 where: short stacking energy: -92.368 Base-Backbone interact. energy: -0.409 local terms energy: -129.918385 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -271.393519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.393519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.462711 (E_RNA) where: Base-Base interactions energy: -160.117 where: short stacking energy: -76.253 Base-Backbone interact. energy: -0.479 local terms energy: -110.866743 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -291.631249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.631249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.739647 (E_RNA) where: Base-Base interactions energy: -174.218 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.176 local terms energy: -117.346065 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.108 (S_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: 37 Temperature: 1.150000 Total energy: -268.582169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.582169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.597818 (E_RNA) where: Base-Base interactions energy: -146.149 where: short stacking energy: -72.420 Base-Backbone interact. energy: 1.242 local terms energy: -123.690919 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -242.973637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.973637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.138441 (E_RNA) where: Base-Base interactions energy: -146.947 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.777 local terms energy: -95.414346 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -243.371088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.371088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.657922 (E_RNA) where: Base-Base interactions energy: -140.728 where: short stacking energy: -62.345 Base-Backbone interact. energy: -0.383 local terms energy: -102.546770 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. 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: -223.475720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.475720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.754970 (E_RNA) where: Base-Base interactions energy: -124.601 where: short stacking energy: -61.558 Base-Backbone interact. energy: 0.181 local terms energy: -99.335089 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -223.406701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.406701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.610210 (E_RNA) where: Base-Base interactions energy: -128.601 where: short stacking energy: -59.997 Base-Backbone interact. energy: -0.126 local terms energy: -94.883780 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -394.293041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.293041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.301944 (E_RNA) where: Base-Base interactions energy: -266.375 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.723 local terms energy: -127.203668 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -318.126907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.126907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.150150 (E_RNA) where: Base-Base interactions energy: -186.900 where: short stacking energy: -96.017 Base-Backbone interact. energy: -0.744 local terms energy: -130.506184 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.023 (S_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: -291.785519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.785519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.793926 (E_RNA) where: Base-Base interactions energy: -167.046 where: short stacking energy: -94.232 Base-Backbone interact. energy: 0.735 local terms energy: -125.483454 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -271.158329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.158329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.245943 (E_RNA) where: Base-Base interactions energy: -159.907 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.807 local terms energy: -110.532138 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -269.658040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.658040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.819456 (E_RNA) where: Base-Base interactions energy: -162.385 where: short stacking energy: -86.867 Base-Backbone interact. energy: 1.334 local terms energy: -108.768764 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.161 (S_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: 38 Temperature: 1.150000 Total energy: -259.389808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.389808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.391090 (E_RNA) where: Base-Base interactions energy: -162.804 where: short stacking energy: -82.417 Base-Backbone interact. energy: -0.275 local terms energy: -96.312348 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -248.932891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.932891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.142236 (E_RNA) where: Base-Base interactions energy: -138.602 where: short stacking energy: -71.639 Base-Backbone interact. energy: -1.386 local terms energy: -109.153713 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -240.826491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.826491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.860834 (E_RNA) where: Base-Base interactions energy: -147.248 where: short stacking energy: -68.612 Base-Backbone interact. energy: -0.264 local terms energy: -93.348145 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -236.839835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.839835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.939336 (E_RNA) where: Base-Base interactions energy: -146.766 where: short stacking energy: -72.735 Base-Backbone interact. energy: -0.216 local terms energy: -89.956486 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -216.271844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.271844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.427030 (E_RNA) where: Base-Base interactions energy: -129.040 where: short stacking energy: -59.790 Base-Backbone interact. energy: -0.424 local terms energy: -86.962948 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -394.441187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.441187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.497504 (E_RNA) where: Base-Base interactions energy: -263.935 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.905 local terms energy: -129.657490 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.056 (S_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: 39 Temperature: 0.950000 Total energy: -286.792210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.792210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.129185 (E_RNA) where: Base-Base interactions energy: -169.656 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.417 local terms energy: -117.055827 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -290.640216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.640216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.994358 (E_RNA) where: Base-Base interactions energy: -182.670 where: short stacking energy: -95.338 Base-Backbone interact. energy: -0.186 local terms energy: -108.138932 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -275.614969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.614969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.675628 (E_RNA) where: Base-Base interactions energy: -164.356 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.540 local terms energy: -110.780202 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.061 (S_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: 39 Temperature: 1.100000 Total energy: -282.429555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.429555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.948692 (E_RNA) where: Base-Base interactions energy: -165.483 where: short stacking energy: -89.728 Base-Backbone interact. energy: -0.342 local terms energy: -117.123607 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -252.424786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.424786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.481585 (E_RNA) where: Base-Base interactions energy: -144.499 where: short stacking energy: -68.718 Base-Backbone interact. energy: 0.171 local terms energy: -108.153955 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -243.316357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.316357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.410461 (E_RNA) where: Base-Base interactions energy: -134.584 where: short stacking energy: -69.243 Base-Backbone interact. energy: -0.224 local terms energy: -108.602881 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -233.019830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.019830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.376759 (E_RNA) where: Base-Base interactions energy: -138.468 where: short stacking energy: -63.857 Base-Backbone interact. energy: -0.046 local terms energy: -94.863299 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -8.651 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -218.146267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.146267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.713307 (E_RNA) where: Base-Base interactions energy: -131.614 where: short stacking energy: -56.356 Base-Backbone interact. energy: 1.136 local terms energy: -88.235491 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -224.139196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.139196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.325423 (E_RNA) where: Base-Base interactions energy: -133.168 where: short stacking energy: -54.495 Base-Backbone interact. energy: 0.447 local terms energy: -91.603587 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -384.250499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.250499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.349848 (E_RNA) where: Base-Base interactions energy: -257.985 where: short stacking energy: -107.692 Base-Backbone interact. energy: -0.573 local terms energy: -125.791234 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.099 (S_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: 40 Temperature: 0.950000 Total energy: -306.336340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.336340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.651760 (E_RNA) where: Base-Base interactions energy: -177.136 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.023 local terms energy: -129.492355 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 0.315 (S_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: 40 Temperature: 1.000000 Total energy: -293.411793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.411793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.411793 (E_RNA) where: Base-Base interactions energy: -171.299 where: short stacking energy: -85.670 Base-Backbone interact. energy: -1.675 local terms energy: -120.437479 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -293.731762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.731762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.734187 (E_RNA) where: Base-Base interactions energy: -177.884 where: short stacking energy: -96.817 Base-Backbone interact. energy: -0.750 local terms energy: -115.100033 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.002 (S_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: 40 Temperature: 1.100000 Total energy: -262.498058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.498058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.600727 (E_RNA) where: Base-Base interactions energy: -169.601 where: short stacking energy: -74.303 Base-Backbone interact. energy: -0.262 local terms energy: -92.737315 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 0.103 (S_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: 40 Temperature: 1.150000 Total energy: -257.378140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.378140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.025586 (E_RNA) where: Base-Base interactions energy: -153.027 where: short stacking energy: -82.973 Base-Backbone interact. energy: -0.301 local terms energy: -104.696758 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.647 (S_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: 40 Temperature: 1.200000 Total energy: -260.308062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.308062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.122435 (E_RNA) where: Base-Base interactions energy: -149.007 where: short stacking energy: -73.399 Base-Backbone interact. energy: -0.556 local terms energy: -111.559472 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -247.587434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.587434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.674260 (E_RNA) where: Base-Base interactions energy: -155.504 where: short stacking energy: -76.843 Base-Backbone interact. energy: -0.666 local terms energy: -91.504452 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -230.143586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.143586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.577701 (E_RNA) where: Base-Base interactions energy: -129.993 where: short stacking energy: -64.484 Base-Backbone interact. energy: -0.409 local terms energy: -100.175636 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -228.108448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.108448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.533225 (E_RNA) where: Base-Base interactions energy: -124.636 where: short stacking energy: -61.636 Base-Backbone interact. energy: 1.157 local terms energy: -105.053440 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -389.157123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.157123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.211001 (E_RNA) where: Base-Base interactions energy: -258.613 where: short stacking energy: -105.855 Base-Backbone interact. energy: -1.296 local terms energy: -129.302286 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -320.775437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.775437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.898172 (E_RNA) where: Base-Base interactions energy: -196.110 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.168 local terms energy: -124.619732 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.123 (S_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: -295.491665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.491665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.632549 (E_RNA) where: Base-Base interactions energy: -172.283 where: short stacking energy: -93.892 Base-Backbone interact. energy: -0.330 local terms energy: -123.018830 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.141 (S_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: 41 Temperature: 1.050000 Total energy: -278.295784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.295784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.368298 (E_RNA) where: Base-Base interactions energy: -163.437 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.518 local terms energy: -114.413284 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -259.540782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.540782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.671379 (E_RNA) where: Base-Base interactions energy: -150.321 where: short stacking energy: -64.619 Base-Backbone interact. energy: -0.454 local terms energy: -108.896566 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.131 (S_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: 41 Temperature: 1.150000 Total energy: -249.734875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.734875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.960000 (E_RNA) where: Base-Base interactions energy: -150.326 where: short stacking energy: -80.975 Base-Backbone interact. energy: -1.040 local terms energy: -98.593713 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -255.542105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.542105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.814833 (E_RNA) where: Base-Base interactions energy: -155.133 where: short stacking energy: -81.879 Base-Backbone interact. energy: -0.071 local terms energy: -100.611065 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.273 (S_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: 41 Temperature: 1.250000 Total energy: -226.998182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.998182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.134042 (E_RNA) where: Base-Base interactions energy: -138.325 where: short stacking energy: -60.596 Base-Backbone interact. energy: -0.499 local terms energy: -88.309892 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -226.497957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.497957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.511111 (E_RNA) where: Base-Base interactions energy: -136.283 where: short stacking energy: -61.449 Base-Backbone interact. energy: -1.639 local terms energy: -88.589068 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -213.904510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.904510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.914740 (E_RNA) where: Base-Base interactions energy: -141.802 where: short stacking energy: -68.638 Base-Backbone interact. energy: 1.444 local terms energy: -73.556956 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: 1.771 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.010 (S_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: 42 Temperature: 0.900000 Total energy: -383.051640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.051640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.189184 (E_RNA) where: Base-Base interactions energy: -260.293 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.846 local terms energy: -122.050298 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.138 (S_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: 42 Temperature: 0.950000 Total energy: -335.874542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.874542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.979226 (E_RNA) where: Base-Base interactions energy: -205.762 where: short stacking energy: -115.361 Base-Backbone interact. energy: -0.500 local terms energy: -129.716882 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.105 (S_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: -295.853411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.853411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.938683 (E_RNA) where: Base-Base interactions energy: -175.852 where: short stacking energy: -94.200 Base-Backbone interact. energy: 0.073 local terms energy: -120.160415 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.085 (S_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: 42 Temperature: 1.050000 Total energy: -280.506697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.506697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.529776 (E_RNA) where: Base-Base interactions energy: -174.679 where: short stacking energy: -86.502 Base-Backbone interact. energy: -0.305 local terms energy: -105.546100 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.023 (S_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: 42 Temperature: 1.100000 Total energy: -275.211510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.211510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.345764 (E_RNA) where: Base-Base interactions energy: -163.072 where: short stacking energy: -94.627 Base-Backbone interact. energy: -0.030 local terms energy: -112.242827 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -236.898572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.898572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.959675 (E_RNA) where: Base-Base interactions energy: -136.556 where: short stacking energy: -60.976 Base-Backbone interact. energy: -0.686 local terms energy: -99.717770 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -238.650777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.650777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.070407 (E_RNA) where: Base-Base interactions energy: -138.092 where: short stacking energy: -59.763 Base-Backbone interact. energy: -0.282 local terms energy: -100.695904 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -238.992403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.992403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.183313 (E_RNA) where: Base-Base interactions energy: -132.222 where: short stacking energy: -72.255 Base-Backbone interact. energy: -0.918 local terms energy: -106.043148 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -219.186853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.186853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.241700 (E_RNA) where: Base-Base interactions energy: -134.538 where: short stacking energy: -58.764 Base-Backbone interact. energy: -0.489 local terms energy: -84.214365 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -218.461106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.461106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.547054 (E_RNA) where: Base-Base interactions energy: -131.513 where: short stacking energy: -57.272 Base-Backbone interact. energy: -0.272 local terms energy: -86.762610 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.086 (S_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: 43 Temperature: 0.900000 Total energy: -389.189535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.189535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.258920 (E_RNA) where: Base-Base interactions energy: -265.481 where: short stacking energy: -109.356 Base-Backbone interact. energy: 4.249 local terms energy: -128.026534 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.069 (S_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: -330.739720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.739720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.945688 (E_RNA) where: Base-Base interactions energy: -206.103 where: short stacking energy: -114.921 Base-Backbone interact. energy: -0.078 local terms energy: -124.763911 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.206 (S_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: 43 Temperature: 1.000000 Total energy: -283.412745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.412745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.417578 (E_RNA) where: Base-Base interactions energy: -162.580 where: short stacking energy: -81.789 Base-Backbone interact. energy: -0.117 local terms energy: -120.720693 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.005 (S_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: 43 Temperature: 1.050000 Total energy: -296.910861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.910861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.007489 (E_RNA) where: Base-Base interactions energy: -177.681 where: short stacking energy: -100.057 Base-Backbone interact. energy: -0.168 local terms energy: -119.158460 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.097 (S_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: 43 Temperature: 1.100000 Total energy: -274.079471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.079471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.811837 (E_RNA) where: Base-Base interactions energy: -173.850 where: short stacking energy: -90.176 Base-Backbone interact. energy: -0.525 local terms energy: -100.437036 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -262.003308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.003308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.124938 (E_RNA) where: Base-Base interactions energy: -155.677 where: short stacking energy: -77.638 Base-Backbone interact. energy: -0.381 local terms energy: -106.066785 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.122 (S_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: 43 Temperature: 1.200000 Total energy: -238.341074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.341074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.510361 (E_RNA) where: Base-Base interactions energy: -140.144 where: short stacking energy: -62.231 Base-Backbone interact. energy: -0.479 local terms energy: -97.886944 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -223.241963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.241963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.848689 (E_RNA) where: Base-Base interactions energy: -124.983 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.219 local terms energy: -98.646199 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -11.798 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. 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: -230.037933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.037933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.037933 (E_RNA) where: Base-Base interactions energy: -137.652 where: short stacking energy: -57.453 Base-Backbone interact. energy: -0.280 local terms energy: -92.105964 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -11.876 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: 43 Temperature: 1.350000 Total energy: -210.354092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.354092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.450425 (E_RNA) where: Base-Base interactions energy: -130.669 where: short stacking energy: -58.017 Base-Backbone interact. energy: -0.957 local terms energy: -78.824037 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.096 (S_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: 44 Temperature: 0.900000 Total energy: -402.929608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.929608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.937881 (E_RNA) where: Base-Base interactions energy: -271.651 where: short stacking energy: -116.294 Base-Backbone interact. energy: 0.209 local terms energy: -131.496065 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.008 (S_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: -329.787559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.787559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.578610 (E_RNA) where: Base-Base interactions energy: -205.478 where: short stacking energy: -106.614 Base-Backbone interact. energy: -0.174 local terms energy: -124.926730 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.791 (S_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: 44 Temperature: 1.000000 Total energy: -293.595332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.595332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.609955 (E_RNA) where: Base-Base interactions energy: -177.185 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.337 local terms energy: -116.087084 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.015 (S_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: 44 Temperature: 1.050000 Total energy: -321.543694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.801065 (E_RNA) where: Base-Base interactions energy: -205.219 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.083 local terms energy: -116.499483 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.257 (S_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: 44 Temperature: 1.100000 Total energy: -265.725914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.725914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.040823 (E_RNA) where: Base-Base interactions energy: -159.981 where: short stacking energy: -81.370 Base-Backbone interact. energy: -0.219 local terms energy: -105.840735 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -252.680418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.680418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.773150 (E_RNA) where: Base-Base interactions energy: -146.124 where: short stacking energy: -69.778 Base-Backbone interact. energy: -1.262 local terms energy: -105.386655 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.093 (S_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: 44 Temperature: 1.200000 Total energy: -248.735655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.735655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.844417 (E_RNA) where: Base-Base interactions energy: -138.350 where: short stacking energy: -69.175 Base-Backbone interact. energy: -0.299 local terms energy: -110.196177 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -242.421031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.421031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.442306 (E_RNA) where: Base-Base interactions energy: -146.517 where: short stacking energy: -77.949 Base-Backbone interact. energy: -0.102 local terms energy: -95.823164 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -198.358195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.358195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.280198 (E_RNA) where: Base-Base interactions energy: -120.154 where: short stacking energy: -65.002 Base-Backbone interact. energy: 3.642 local terms energy: -82.768160 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -11.153 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -226.546149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.546149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.628041 (E_RNA) where: Base-Base interactions energy: -140.096 where: short stacking energy: -55.941 Base-Backbone interact. energy: -0.538 local terms energy: -85.994371 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: 0.082 (S_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: 45 Temperature: 0.900000 Total energy: -379.377932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.377932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.663592 (E_RNA) where: Base-Base interactions energy: -263.319 where: short stacking energy: -113.755 Base-Backbone interact. energy: -0.373 local terms energy: -115.972174 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.286 (S_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: -334.404202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.404202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.438786 (E_RNA) where: Base-Base interactions energy: -198.823 where: short stacking energy: -111.359 Base-Backbone interact. energy: -0.745 local terms energy: -134.870493 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.035 (S_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: 45 Temperature: 1.000000 Total energy: -288.864999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.864999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.864999 (E_RNA) where: Base-Base interactions energy: -177.860 where: short stacking energy: -88.426 Base-Backbone interact. energy: -0.661 local terms energy: -110.343317 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -281.075060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.075060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.075163 (E_RNA) where: Base-Base interactions energy: -162.494 where: short stacking energy: -82.422 Base-Backbone interact. energy: -0.385 local terms energy: -118.195842 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -20.257 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -288.571456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.571456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.161108 (E_RNA) where: Base-Base interactions energy: -163.854 where: short stacking energy: -98.767 Base-Backbone interact. energy: -0.188 local terms energy: -125.119702 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.590 (S_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: 45 Temperature: 1.150000 Total energy: -263.289112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.289112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.389928 (E_RNA) where: Base-Base interactions energy: -157.496 where: short stacking energy: -83.234 Base-Backbone interact. energy: -0.944 local terms energy: -104.949714 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. 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: -252.437299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.437299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.529957 (E_RNA) where: Base-Base interactions energy: -150.372 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.175 local terms energy: -101.982809 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -252.464391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.464391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.782752 (E_RNA) where: Base-Base interactions energy: -143.702 where: short stacking energy: -78.433 Base-Backbone interact. energy: -0.136 local terms energy: -108.944999 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. 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: -224.633885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.633885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.889344 (E_RNA) where: Base-Base interactions energy: -129.842 where: short stacking energy: -66.557 Base-Backbone interact. energy: -0.672 local terms energy: -94.375094 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -224.360182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.360182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.499292 (E_RNA) where: Base-Base interactions energy: -139.537 where: short stacking energy: -63.258 Base-Backbone interact. energy: -0.629 local terms energy: -84.333581 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.139 (S_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: 46 Temperature: 0.900000 Total energy: -387.356192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.356192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.464094 (E_RNA) where: Base-Base interactions energy: -255.259 where: short stacking energy: -113.261 Base-Backbone interact. energy: -0.184 local terms energy: -132.020493 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.108 (S_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: -335.844636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.844636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.002094 (E_RNA) where: Base-Base interactions energy: -204.578 where: short stacking energy: -109.929 Base-Backbone interact. energy: -0.102 local terms energy: -131.321988 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.157 (S_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: 46 Temperature: 1.000000 Total energy: -288.690760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.690760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.692363 (E_RNA) where: Base-Base interactions energy: -176.757 where: short stacking energy: -82.094 Base-Backbone interact. energy: -0.237 local terms energy: -111.698754 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.002 (S_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: 46 Temperature: 1.050000 Total energy: -277.767039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.767039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.783713 (E_RNA) where: Base-Base interactions energy: -160.357 where: short stacking energy: -69.384 Base-Backbone interact. energy: -0.961 local terms energy: -116.465739 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -257.728233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.728233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.790779 (E_RNA) where: Base-Base interactions energy: -145.832 where: short stacking energy: -78.158 Base-Backbone interact. energy: 0.288 local terms energy: -112.246740 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.063 (S_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: -248.263389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.263389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.273324 (E_RNA) where: Base-Base interactions energy: -142.848 where: short stacking energy: -76.554 Base-Backbone interact. energy: -0.284 local terms energy: -105.141435 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -248.340615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.340615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.453484 (E_RNA) where: Base-Base interactions energy: -142.521 where: short stacking energy: -80.369 Base-Backbone interact. energy: -0.138 local terms energy: -105.794716 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.113 (S_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: 46 Temperature: 1.250000 Total energy: -235.748112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.748112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.773157 (E_RNA) where: Base-Base interactions energy: -138.414 where: short stacking energy: -60.461 Base-Backbone interact. energy: -0.324 local terms energy: -97.035124 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -227.284965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.284965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.336972 (E_RNA) where: Base-Base interactions energy: -138.865 where: short stacking energy: -69.878 Base-Backbone interact. energy: -0.544 local terms energy: -87.928049 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -219.431933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.431933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.649938 (E_RNA) where: Base-Base interactions energy: -134.262 where: short stacking energy: -58.808 Base-Backbone interact. energy: -0.089 local terms energy: -85.299524 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.218 (S_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: 47 Temperature: 0.900000 Total energy: -402.117675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.117675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.117675 (E_RNA) where: Base-Base interactions energy: -270.120 where: short stacking energy: -109.645 Base-Backbone interact. energy: 0.856 local terms energy: -132.854078 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -353.866701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.866701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.365325 (E_RNA) where: Base-Base interactions energy: -224.360 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.089 local terms energy: -129.916723 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.499 (S_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: 47 Temperature: 1.000000 Total energy: -300.117674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.117674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.968428 (E_RNA) where: Base-Base interactions energy: -183.132 where: short stacking energy: -93.398 Base-Backbone interact. energy: -0.310 local terms energy: -117.526735 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -262.293174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.293174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.835755 (E_RNA) where: Base-Base interactions energy: -152.078 where: short stacking energy: -74.278 Base-Backbone interact. energy: -0.253 local terms energy: -110.504569 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.543 (S_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: 47 Temperature: 1.100000 Total energy: -261.931941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.931941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.931941 (E_RNA) where: Base-Base interactions energy: -155.048 where: short stacking energy: -74.905 Base-Backbone interact. energy: 0.054 local terms energy: -106.937040 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -15.186 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: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -264.588848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.588848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.817313 (E_RNA) where: Base-Base interactions energy: -154.648 where: short stacking energy: -78.519 Base-Backbone interact. energy: -0.053 local terms energy: -110.116279 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -255.896763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.896763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.468390 (E_RNA) where: Base-Base interactions energy: -154.428 where: short stacking energy: -71.135 Base-Backbone interact. energy: -0.259 local terms energy: -101.781322 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. 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: -243.323010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.323010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.378721 (E_RNA) where: Base-Base interactions energy: -131.176 where: short stacking energy: -60.328 Base-Backbone interact. energy: -0.329 local terms energy: -111.873663 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -225.758070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.758070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.899860 (E_RNA) where: Base-Base interactions energy: -134.808 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.323 local terms energy: -90.769241 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -226.087257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.087257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.154569 (E_RNA) where: Base-Base interactions energy: -140.244 where: short stacking energy: -61.674 Base-Backbone interact. energy: 0.785 local terms energy: -86.695960 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.067 (S_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: 48 Temperature: 0.900000 Total energy: -393.888356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.888356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.994532 (E_RNA) where: Base-Base interactions energy: -260.333 where: short stacking energy: -114.088 Base-Backbone interact. energy: -0.323 local terms energy: -133.338618 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.106 (S_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: -346.687443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.687443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.831412 (E_RNA) where: Base-Base interactions energy: -222.431 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.123 local terms energy: -124.277845 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.144 (S_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: -313.701775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.701775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.833945 (E_RNA) where: Base-Base interactions energy: -191.550 where: short stacking energy: -95.605 Base-Backbone interact. energy: -1.552 local terms energy: -120.732730 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. 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: -290.271628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.271628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.363358 (E_RNA) where: Base-Base interactions energy: -175.357 where: short stacking energy: -100.454 Base-Backbone interact. energy: -1.088 local terms energy: -113.918596 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.092 (S_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: 48 Temperature: 1.100000 Total energy: -279.991163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.991163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.734603 (E_RNA) where: Base-Base interactions energy: -163.290 where: short stacking energy: -87.173 Base-Backbone interact. energy: -0.652 local terms energy: -116.792880 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.743 (S_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: 48 Temperature: 1.150000 Total energy: -256.409027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.409027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.644706 (E_RNA) where: Base-Base interactions energy: -164.412 where: short stacking energy: -74.660 Base-Backbone interact. energy: 0.102 local terms energy: -92.334401 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -256.254980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.254980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.405011 (E_RNA) where: Base-Base interactions energy: -150.155 where: short stacking energy: -73.173 Base-Backbone interact. energy: -0.188 local terms energy: -106.061559 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. 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: -225.192288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.192288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.531679 (E_RNA) where: Base-Base interactions energy: -128.644 where: short stacking energy: -69.987 Base-Backbone interact. energy: -1.513 local terms energy: -98.374871 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -223.092837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.092837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.348645 (E_RNA) where: Base-Base interactions energy: -131.304 where: short stacking energy: -50.961 Base-Backbone interact. energy: -0.666 local terms energy: -91.378644 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -213.080629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.080629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.329210 (E_RNA) where: Base-Base interactions energy: -126.158 where: short stacking energy: -49.565 Base-Backbone interact. energy: -0.449 local terms energy: -86.722238 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.249 (S_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: 49 Temperature: 0.900000 Total energy: -376.636535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.636535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.640615 (E_RNA) where: Base-Base interactions energy: -263.740 where: short stacking energy: -102.456 Base-Backbone interact. energy: -1.037 local terms energy: -111.864260 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.004 (S_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: -325.650458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.650458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.817724 (E_RNA) where: Base-Base interactions energy: -198.130 where: short stacking energy: -99.673 Base-Backbone interact. energy: -1.623 local terms energy: -126.064713 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.167 (S_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: -303.883439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.883439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.931486 (E_RNA) where: Base-Base interactions energy: -176.299 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.283 local terms energy: -127.349922 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -281.170208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.170208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.210101 (E_RNA) where: Base-Base interactions energy: -172.197 where: short stacking energy: -82.185 Base-Backbone interact. energy: -0.303 local terms energy: -108.709375 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.040 (S_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: 49 Temperature: 1.100000 Total energy: -286.143763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.143763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.330725 (E_RNA) where: Base-Base interactions energy: -174.051 where: short stacking energy: -75.980 Base-Backbone interact. energy: -1.564 local terms energy: -110.715882 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.187 (S_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: 49 Temperature: 1.150000 Total energy: -253.499026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.499026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.681202 (E_RNA) where: Base-Base interactions energy: -151.715 where: short stacking energy: -70.611 Base-Backbone interact. energy: -0.219 local terms energy: -101.747365 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -242.546263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.546263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.778646 (E_RNA) where: Base-Base interactions energy: -131.128 where: short stacking energy: -75.130 Base-Backbone interact. energy: 0.008 local terms energy: -112.658659 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -252.826746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.826746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.021499 (E_RNA) where: Base-Base interactions energy: -153.210 where: short stacking energy: -84.774 Base-Backbone interact. energy: -0.021 local terms energy: -99.790120 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. 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: -220.645789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.645789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.770476 (E_RNA) where: Base-Base interactions energy: -135.800 where: short stacking energy: -67.372 Base-Backbone interact. energy: -0.133 local terms energy: -84.837818 where: bonds (distance) C4'-P energy: -10.780 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -236.580034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.580034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.231631 (E_RNA) where: Base-Base interactions energy: -133.876 where: short stacking energy: -57.635 Base-Backbone interact. energy: -0.382 local terms energy: -103.973142 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -11.925 Dist. restrs. and SS energy: 1.652 (S_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: 50 Temperature: 0.900000 Total energy: -385.565479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.565479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.796211 (E_RNA) where: Base-Base interactions energy: -255.820 where: short stacking energy: -117.819 Base-Backbone interact. energy: 0.862 local terms energy: -130.838690 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.231 (S_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: -330.199861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.199861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.286526 (E_RNA) where: Base-Base interactions energy: -206.677 where: short stacking energy: -109.980 Base-Backbone interact. energy: -0.278 local terms energy: -123.331197 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.087 (S_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: -293.462880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.462880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.486928 (E_RNA) where: Base-Base interactions energy: -175.821 where: short stacking energy: -87.203 Base-Backbone interact. energy: -0.099 local terms energy: -117.566498 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -281.686996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.686996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.787677 (E_RNA) where: Base-Base interactions energy: -156.949 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.229 local terms energy: -124.608793 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.101 (S_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: -282.156356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.156356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.408573 (E_RNA) where: Base-Base interactions energy: -170.466 where: short stacking energy: -80.930 Base-Backbone interact. energy: 0.608 local terms energy: -112.550515 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.252 (S_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: 50 Temperature: 1.150000 Total energy: -258.306915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.306915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.345228 (E_RNA) where: Base-Base interactions energy: -151.811 where: short stacking energy: -73.018 Base-Backbone interact. energy: -0.365 local terms energy: -106.168513 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -16.171 Dist. restrs. and SS energy: 0.038 (S_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: 50 Temperature: 1.200000 Total energy: -250.164534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.164534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.344425 (E_RNA) where: Base-Base interactions energy: -151.124 where: short stacking energy: -71.129 Base-Backbone interact. energy: -1.369 local terms energy: -97.850993 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. 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: -245.788087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.788087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.866821 (E_RNA) where: Base-Base interactions energy: -142.460 where: short stacking energy: -71.961 Base-Backbone interact. energy: 0.814 local terms energy: -104.220206 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -230.322373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.322373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.493270 (E_RNA) where: Base-Base interactions energy: -136.181 where: short stacking energy: -63.068 Base-Backbone interact. energy: -0.359 local terms energy: -93.953674 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. 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: -221.012000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.012000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.367877 (E_RNA) where: Base-Base interactions energy: -134.935 where: short stacking energy: -64.976 Base-Backbone interact. energy: 3.780 local terms energy: -90.213375 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.356 (S_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: 51 Temperature: 0.900000 Total energy: -401.626353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.626353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.832917 (E_RNA) where: Base-Base interactions energy: -273.574 where: short stacking energy: -116.636 Base-Backbone interact. energy: 0.975 local terms energy: -129.234676 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.207 (S_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: -286.139451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.139451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.139451 (E_RNA) where: Base-Base interactions energy: -168.099 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.351 local terms energy: -117.689503 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -19.568 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -329.180751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.180751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.365072 (E_RNA) where: Base-Base interactions energy: -193.817 where: short stacking energy: -109.553 Base-Backbone interact. energy: 0.738 local terms energy: -136.286284 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.184 (S_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: -302.535370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.535370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.751024 (E_RNA) where: Base-Base interactions energy: -178.083 where: short stacking energy: -86.404 Base-Backbone interact. energy: -0.272 local terms energy: -124.395406 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -274.803350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.803350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.049661 (E_RNA) where: Base-Base interactions energy: -161.929 where: short stacking energy: -70.922 Base-Backbone interact. energy: -0.456 local terms energy: -112.665093 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -256.472215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.472215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.596176 (E_RNA) where: Base-Base interactions energy: -160.456 where: short stacking energy: -74.243 Base-Backbone interact. energy: -1.344 local terms energy: -94.796217 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.124 (S_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: 51 Temperature: 1.200000 Total energy: -266.882732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.882732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.005628 (E_RNA) where: Base-Base interactions energy: -154.674 where: short stacking energy: -71.909 Base-Backbone interact. energy: -0.360 local terms energy: -111.972210 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -250.828059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.828059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.575877 (E_RNA) where: Base-Base interactions energy: -145.949 where: short stacking energy: -80.208 Base-Backbone interact. energy: -0.199 local terms energy: -105.427632 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -229.506223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.506223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.785701 (E_RNA) where: Base-Base interactions energy: -138.209 where: short stacking energy: -65.671 Base-Backbone interact. energy: 1.144 local terms energy: -92.719932 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. 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: -211.721592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.721592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.042097 (E_RNA) where: Base-Base interactions energy: -117.924 where: short stacking energy: -54.292 Base-Backbone interact. energy: -1.053 local terms energy: -93.065490 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.321 (S_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: 52 Temperature: 0.900000 Total energy: -388.463721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.463721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.545888 (E_RNA) where: Base-Base interactions energy: -255.347 where: short stacking energy: -111.006 Base-Backbone interact. energy: -1.291 local terms energy: -131.907869 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.082 (S_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: -300.866698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.866698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.002106 (E_RNA) where: Base-Base interactions energy: -180.810 where: short stacking energy: -84.218 Base-Backbone interact. energy: -3.060 local terms energy: -117.132093 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.135 (S_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: -335.541062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.541062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.720449 (E_RNA) where: Base-Base interactions energy: -206.679 where: short stacking energy: -105.167 Base-Backbone interact. energy: -0.569 local terms energy: -128.472664 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.179 (S_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: -284.209029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.209029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.383516 (E_RNA) where: Base-Base interactions energy: -165.795 where: short stacking energy: -92.296 Base-Backbone interact. energy: -0.181 local terms energy: -118.407623 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.174 (S_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: 52 Temperature: 1.100000 Total energy: -267.211073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.211073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.278072 (E_RNA) where: Base-Base interactions energy: -153.346 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.239 local terms energy: -113.693165 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.067 (S_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: -263.592781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.592781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.698715 (E_RNA) where: Base-Base interactions energy: -163.026 where: short stacking energy: -82.832 Base-Backbone interact. energy: 1.019 local terms energy: -101.691690 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -256.267121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.267121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.479454 (E_RNA) where: Base-Base interactions energy: -145.719 where: short stacking energy: -66.195 Base-Backbone interact. energy: -0.071 local terms energy: -110.689453 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -249.684397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.684397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.818316 (E_RNA) where: Base-Base interactions energy: -145.807 where: short stacking energy: -69.352 Base-Backbone interact. energy: 0.476 local terms energy: -104.487543 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -230.249510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.249510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.451177 (E_RNA) where: Base-Base interactions energy: -137.054 where: short stacking energy: -60.285 Base-Backbone interact. energy: -0.548 local terms energy: -92.850024 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -220.419637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.419637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.997553 (E_RNA) where: Base-Base interactions energy: -137.056 where: short stacking energy: -73.458 Base-Backbone interact. energy: -1.034 local terms energy: -82.907774 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.578 (S_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: 53 Temperature: 0.900000 Total energy: -381.161194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.161194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.274793 (E_RNA) where: Base-Base interactions energy: -255.770 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.455 local terms energy: -125.050465 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.114 (S_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: -335.878114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.878114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.013001 (E_RNA) where: Base-Base interactions energy: -200.598 where: short stacking energy: -110.335 Base-Backbone interact. energy: -0.224 local terms energy: -135.190363 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.135 (S_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: -288.102239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.102239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.121219 (E_RNA) where: Base-Base interactions energy: -168.607 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.303 local terms energy: -119.210956 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.019 (S_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: 53 Temperature: 1.050000 Total energy: -283.216224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.216224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.222821 (E_RNA) where: Base-Base interactions energy: -165.154 where: short stacking energy: -72.350 Base-Backbone interact. energy: -0.487 local terms energy: -117.581368 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.007 (S_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: 53 Temperature: 1.100000 Total energy: -261.165006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.165006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.479432 (E_RNA) where: Base-Base interactions energy: -142.124 where: short stacking energy: -69.377 Base-Backbone interact. energy: -0.734 local terms energy: -118.621869 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.314 (S_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: -267.289019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.289019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.549364 (E_RNA) where: Base-Base interactions energy: -175.335 where: short stacking energy: -77.377 Base-Backbone interact. energy: -0.222 local terms energy: -91.991832 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -259.596694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.596694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.064597 (E_RNA) where: Base-Base interactions energy: -152.525 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.241 local terms energy: -107.298702 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.468 (S_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: 53 Temperature: 1.250000 Total energy: -237.038449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.038449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.442985 (E_RNA) where: Base-Base interactions energy: -129.839 where: short stacking energy: -49.348 Base-Backbone interact. energy: -0.247 local terms energy: -107.356897 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -230.968836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.968836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.339600 (E_RNA) where: Base-Base interactions energy: -140.559 where: short stacking energy: -72.092 Base-Backbone interact. energy: 0.474 local terms energy: -92.254390 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -219.909334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.909334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.795581 (E_RNA) where: Base-Base interactions energy: -119.339 where: short stacking energy: -58.867 Base-Backbone interact. energy: -0.206 local terms energy: -101.250796 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -362.481106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.481106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.048058 (E_RNA) where: Base-Base interactions energy: -220.481 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.105 local terms energy: -142.462264 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.567 (S_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: 54 Temperature: 0.950000 Total energy: -371.457483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.457483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.516097 (E_RNA) where: Base-Base interactions energy: -251.000 where: short stacking energy: -109.003 Base-Backbone interact. energy: -0.396 local terms energy: -120.120490 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -294.859232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.859232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.668328 (E_RNA) where: Base-Base interactions energy: -174.925 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.179 local terms energy: -120.564281 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -276.256362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.256362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.274634 (E_RNA) where: Base-Base interactions energy: -178.322 where: short stacking energy: -82.512 Base-Backbone interact. energy: -0.410 local terms energy: -97.542883 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -261.552493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.552493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.756190 (E_RNA) where: Base-Base interactions energy: -155.871 where: short stacking energy: -71.101 Base-Backbone interact. energy: -2.022 local terms energy: -103.863297 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -250.968445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.968445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.567695 (E_RNA) where: Base-Base interactions energy: -157.199 where: short stacking energy: -76.935 Base-Backbone interact. energy: 0.815 local terms energy: -95.184406 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -263.362810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.362810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.928705 (E_RNA) where: Base-Base interactions energy: -156.429 where: short stacking energy: -72.648 Base-Backbone interact. energy: -0.198 local terms energy: -107.301621 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.566 (S_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: 54 Temperature: 1.250000 Total energy: -239.946692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.946692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.133062 (E_RNA) where: Base-Base interactions energy: -143.229 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.603 local terms energy: -96.300818 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -222.005389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.005389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.638758 (E_RNA) where: Base-Base interactions energy: -134.954 where: short stacking energy: -66.529 Base-Backbone interact. energy: -0.320 local terms energy: -87.364846 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -213.810892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.810892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.118176 (E_RNA) where: Base-Base interactions energy: -125.119 where: short stacking energy: -54.781 Base-Backbone interact. energy: -0.183 local terms energy: -88.815546 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -360.776522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.776522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.292301 (E_RNA) where: Base-Base interactions energy: -211.919 where: short stacking energy: -112.216 Base-Backbone interact. energy: -0.672 local terms energy: -148.701275 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.516 (S_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: 55 Temperature: 0.950000 Total energy: -376.423447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.423447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.526813 (E_RNA) where: Base-Base interactions energy: -260.274 where: short stacking energy: -97.609 Base-Backbone interact. energy: -0.086 local terms energy: -116.167002 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -301.708346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.708346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.066156 (E_RNA) where: Base-Base interactions energy: -178.222 where: short stacking energy: -97.920 Base-Backbone interact. energy: -0.358 local terms energy: -123.485852 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -287.007045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.007045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.037025 (E_RNA) where: Base-Base interactions energy: -172.728 where: short stacking energy: -75.143 Base-Backbone interact. energy: -0.414 local terms energy: -113.894597 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -271.400554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.400554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.420688 (E_RNA) where: Base-Base interactions energy: -154.080 where: short stacking energy: -79.999 Base-Backbone interact. energy: -0.390 local terms energy: -116.950528 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.020 (S_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: 55 Temperature: 1.150000 Total energy: -256.924993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.924993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.039792 (E_RNA) where: Base-Base interactions energy: -148.697 where: short stacking energy: -72.100 Base-Backbone interact. energy: -2.957 local terms energy: -105.386305 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -261.453577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.453577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.687888 (E_RNA) where: Base-Base interactions energy: -159.388 where: short stacking energy: -71.546 Base-Backbone interact. energy: -0.128 local terms energy: -102.172516 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -233.404801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.404801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.432861 (E_RNA) where: Base-Base interactions energy: -139.774 where: short stacking energy: -70.369 Base-Backbone interact. energy: 5.009 local terms energy: -98.667860 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -226.232927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.232927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.302054 (E_RNA) where: Base-Base interactions energy: -129.242 where: short stacking energy: -52.290 Base-Backbone interact. energy: -0.463 local terms energy: -96.596718 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -207.894848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.894848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.458348 (E_RNA) where: Base-Base interactions energy: -128.256 where: short stacking energy: -63.305 Base-Backbone interact. energy: -0.449 local terms energy: -79.754016 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.563 (S_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: 56 Temperature: 0.900000 Total energy: -381.206163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.206163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.481752 (E_RNA) where: Base-Base interactions energy: -251.698 where: short stacking energy: -111.581 Base-Backbone interact. energy: -0.149 local terms energy: -129.634355 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.276 (S_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: -347.920365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.920365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.415744 (E_RNA) where: Base-Base interactions energy: -220.787 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.053 local terms energy: -127.576100 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -271.492906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.492906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.572498 (E_RNA) where: Base-Base interactions energy: -157.521 where: short stacking energy: -83.545 Base-Backbone interact. energy: -0.076 local terms energy: -113.975805 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -281.345417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.345417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.371445 (E_RNA) where: Base-Base interactions energy: -166.464 where: short stacking energy: -76.421 Base-Backbone interact. energy: -0.327 local terms energy: -114.580362 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -278.453936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.453936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.453936 (E_RNA) where: Base-Base interactions energy: -166.601 where: short stacking energy: -88.198 Base-Backbone interact. energy: -0.030 local terms energy: -111.822440 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -250.543422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.543422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.543422 (E_RNA) where: Base-Base interactions energy: -148.959 where: short stacking energy: -73.559 Base-Backbone interact. energy: -0.087 local terms energy: -101.498317 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -13.263 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -247.912053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.912053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.622388 (E_RNA) where: Base-Base interactions energy: -142.218 where: short stacking energy: -73.414 Base-Backbone interact. energy: -1.398 local terms energy: -105.006719 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -236.169861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.169861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.300533 (E_RNA) where: Base-Base interactions energy: -134.822 where: short stacking energy: -64.041 Base-Backbone interact. energy: -0.405 local terms energy: -101.073862 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -202.894779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.894779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.641429 (E_RNA) where: Base-Base interactions energy: -130.039 where: short stacking energy: -53.537 Base-Backbone interact. energy: -1.056 local terms energy: -72.546075 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -221.883500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.883500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.800373 (E_RNA) where: Base-Base interactions energy: -127.446 where: short stacking energy: -58.517 Base-Backbone interact. energy: 0.076 local terms energy: -96.430254 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 1.917 (S_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: 57 Temperature: 0.900000 Total energy: -376.384026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.384026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.442187 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -102.333 Base-Backbone interact. energy: 0.303 local terms energy: -124.851163 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -332.470919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.470919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.494389 (E_RNA) where: Base-Base interactions energy: -202.953 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.083 local terms energy: -129.458072 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -292.767358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.767358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.242262 (E_RNA) where: Base-Base interactions energy: -167.023 where: short stacking energy: -85.370 Base-Backbone interact. energy: -0.109 local terms energy: -126.110231 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -268.356023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.356023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.434698 (E_RNA) where: Base-Base interactions energy: -154.018 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.686 local terms energy: -113.730521 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -259.485082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.485082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.707639 (E_RNA) where: Base-Base interactions energy: -165.143 where: short stacking energy: -74.843 Base-Backbone interact. energy: 0.754 local terms energy: -95.318435 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -256.189458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.189458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.491454 (E_RNA) where: Base-Base interactions energy: -148.040 where: short stacking energy: -80.842 Base-Backbone interact. energy: -0.201 local terms energy: -108.250149 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.302 (S_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: 57 Temperature: 1.200000 Total energy: -244.352132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.352132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.352132 (E_RNA) where: Base-Base interactions energy: -146.350 where: short stacking energy: -70.556 Base-Backbone interact. energy: 0.051 local terms energy: -98.053432 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -10.413 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: 57 Temperature: 1.250000 Total energy: -235.463987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.463987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.946665 (E_RNA) where: Base-Base interactions energy: -134.825 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.580 local terms energy: -100.542081 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -225.333548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.333548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.649750 (E_RNA) where: Base-Base interactions energy: -131.798 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.221 local terms energy: -93.630559 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -221.507183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.507183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.568308 (E_RNA) where: Base-Base interactions energy: -133.320 where: short stacking energy: -57.327 Base-Backbone interact. energy: 1.846 local terms energy: -90.094917 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.061 (S_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: 58 Temperature: 0.900000 Total energy: -379.967379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.967379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.015023 (E_RNA) where: Base-Base interactions energy: -247.505 where: short stacking energy: -98.085 Base-Backbone interact. energy: -1.021 local terms energy: -131.489467 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -332.419458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.419458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.806810 (E_RNA) where: Base-Base interactions energy: -212.669 where: short stacking energy: -114.298 Base-Backbone interact. energy: -0.085 local terms energy: -120.052427 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -296.997095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.997095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.117079 (E_RNA) where: Base-Base interactions energy: -180.906 where: short stacking energy: -99.697 Base-Backbone interact. energy: 0.546 local terms energy: -116.757197 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.120 (S_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: 58 Temperature: 1.050000 Total energy: -276.116503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.116503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.589971 (E_RNA) where: Base-Base interactions energy: -153.657 where: short stacking energy: -79.981 Base-Backbone interact. energy: -0.532 local terms energy: -122.401349 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.473 (S_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: 58 Temperature: 1.100000 Total energy: -261.145832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.145832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.515811 (E_RNA) where: Base-Base interactions energy: -152.421 where: short stacking energy: -75.635 Base-Backbone interact. energy: -0.171 local terms energy: -108.923444 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -266.544890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.544890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.544890 (E_RNA) where: Base-Base interactions energy: -159.330 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.149 local terms energy: -107.065992 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -15.815 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -241.825250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.825250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.060719 (E_RNA) where: Base-Base interactions energy: -137.821 where: short stacking energy: -58.953 Base-Backbone interact. energy: -0.902 local terms energy: -103.337788 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -234.935607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.935607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.061646 (E_RNA) where: Base-Base interactions energy: -133.397 where: short stacking energy: -63.979 Base-Backbone interact. energy: -0.127 local terms energy: -101.537338 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -226.121477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.121477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.672274 (E_RNA) where: Base-Base interactions energy: -143.607 where: short stacking energy: -74.781 Base-Backbone interact. energy: 0.403 local terms energy: -83.468038 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. 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: -228.724344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.724344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.856454 (E_RNA) where: Base-Base interactions energy: -131.779 where: short stacking energy: -70.782 Base-Backbone interact. energy: -0.068 local terms energy: -97.010065 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.132 (S_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: 59 Temperature: 0.900000 Total energy: -374.147175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.147175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.147370 (E_RNA) where: Base-Base interactions energy: -251.065 where: short stacking energy: -99.655 Base-Backbone interact. energy: -0.382 local terms energy: -122.699879 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -21.346 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -344.235948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.235948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.375777 (E_RNA) where: Base-Base interactions energy: -201.963 where: short stacking energy: -113.780 Base-Backbone interact. energy: -0.190 local terms energy: -142.222734 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -287.347638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.347638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.565756 (E_RNA) where: Base-Base interactions energy: -177.183 where: short stacking energy: -87.873 Base-Backbone interact. energy: -0.635 local terms energy: -109.747131 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.218 (S_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: 59 Temperature: 1.050000 Total energy: -274.780952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.780952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.821818 (E_RNA) where: Base-Base interactions energy: -154.977 where: short stacking energy: -75.062 Base-Backbone interact. energy: -0.725 local terms energy: -119.120342 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.041 (S_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: 59 Temperature: 1.100000 Total energy: -268.168949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.168949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.331212 (E_RNA) where: Base-Base interactions energy: -162.992 where: short stacking energy: -91.280 Base-Backbone interact. energy: 0.937 local terms energy: -106.275772 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.162 (S_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: 59 Temperature: 1.150000 Total energy: -249.900681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.900681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.158228 (E_RNA) where: Base-Base interactions energy: -141.555 where: short stacking energy: -67.019 Base-Backbone interact. energy: -0.939 local terms energy: -107.664854 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -244.467626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.467626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.736769 (E_RNA) where: Base-Base interactions energy: -150.200 where: short stacking energy: -72.978 Base-Backbone interact. energy: 0.336 local terms energy: -94.873412 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.269 (S_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: 59 Temperature: 1.250000 Total energy: -234.070964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.070964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.120620 (E_RNA) where: Base-Base interactions energy: -140.201 where: short stacking energy: -59.658 Base-Backbone interact. energy: -2.342 local terms energy: -91.577160 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. 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: -224.173466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.173466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.811398 (E_RNA) where: Base-Base interactions energy: -131.915 where: short stacking energy: -62.607 Base-Backbone interact. energy: -0.631 local terms energy: -92.265420 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. 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: -215.355201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.355201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.512664 (E_RNA) where: Base-Base interactions energy: -128.018 where: short stacking energy: -64.162 Base-Backbone interact. energy: -0.346 local terms energy: -87.149239 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -352.022227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.022227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.271834 (E_RNA) where: Base-Base interactions energy: -213.991 where: short stacking energy: -116.810 Base-Backbone interact. energy: 1.415 local terms energy: -139.695080 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.250 (S_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: 60 Temperature: 0.950000 Total energy: -373.315550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.315550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.385667 (E_RNA) where: Base-Base interactions energy: -253.388 where: short stacking energy: -105.510 Base-Backbone interact. energy: -1.786 local terms energy: -118.211455 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -281.923006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.923006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.037577 (E_RNA) where: Base-Base interactions energy: -168.583 where: short stacking energy: -90.195 Base-Backbone interact. energy: -0.728 local terms energy: -112.726438 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -286.167308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.167308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.572040 (E_RNA) where: Base-Base interactions energy: -176.251 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.962 local terms energy: -109.358527 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.405 (S_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: 60 Temperature: 1.100000 Total energy: -271.363613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.363613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.614706 (E_RNA) where: Base-Base interactions energy: -161.788 where: short stacking energy: -68.774 Base-Backbone interact. energy: 0.633 local terms energy: -110.459573 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -260.109691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.109691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.109691 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -84.922 Base-Backbone interact. energy: -0.003 local terms energy: -106.377713 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -267.201166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.201166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.578589 (E_RNA) where: Base-Base interactions energy: -155.347 where: short stacking energy: -78.567 Base-Backbone interact. energy: -1.013 local terms energy: -111.218023 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -234.679026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.679026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.812364 (E_RNA) where: Base-Base interactions energy: -137.613 where: short stacking energy: -56.775 Base-Backbone interact. energy: -0.255 local terms energy: -96.944463 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -219.190955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.190955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.844510 (E_RNA) where: Base-Base interactions energy: -126.946 where: short stacking energy: -63.633 Base-Backbone interact. energy: 1.892 local terms energy: -94.790791 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -220.377375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.377375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.377375 (E_RNA) where: Base-Base interactions energy: -145.089 where: short stacking energy: -62.044 Base-Backbone interact. energy: 0.876 local terms energy: -76.164335 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -346.440059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.440059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.543991 (E_RNA) where: Base-Base interactions energy: -212.685 where: short stacking energy: -102.385 Base-Backbone interact. energy: -0.014 local terms energy: -133.845668 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.104 (S_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: 61 Temperature: 0.950000 Total energy: -378.155763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.155763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.285093 (E_RNA) where: Base-Base interactions energy: -266.512 where: short stacking energy: -108.298 Base-Backbone interact. energy: -0.586 local terms energy: -111.187634 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -311.896199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.896199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.346699 (E_RNA) where: Base-Base interactions energy: -184.663 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.541 local terms energy: -127.142569 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -269.824004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.824004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.909773 (E_RNA) where: Base-Base interactions energy: -162.246 where: short stacking energy: -72.894 Base-Backbone interact. energy: -0.309 local terms energy: -107.354469 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.086 (S_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: 61 Temperature: 1.100000 Total energy: -283.667011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.667011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.962798 (E_RNA) where: Base-Base interactions energy: -166.271 where: short stacking energy: -78.712 Base-Backbone interact. energy: -0.189 local terms energy: -117.503585 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. 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: -260.442743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.442743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.935131 (E_RNA) where: Base-Base interactions energy: -162.753 where: short stacking energy: -71.592 Base-Backbone interact. energy: -0.242 local terms energy: -97.940338 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -254.403973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.403973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.644461 (E_RNA) where: Base-Base interactions energy: -159.530 where: short stacking energy: -67.846 Base-Backbone interact. energy: 0.856 local terms energy: -95.971215 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -239.387003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.387003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.470822 (E_RNA) where: Base-Base interactions energy: -135.968 where: short stacking energy: -65.830 Base-Backbone interact. energy: -0.387 local terms energy: -103.115616 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.084 (S_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: 61 Temperature: 1.300000 Total energy: -231.853175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.853175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.071287 (E_RNA) where: Base-Base interactions energy: -138.068 where: short stacking energy: -68.270 Base-Backbone interact. energy: -0.646 local terms energy: -94.356737 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -220.734668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.734668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.238148 (E_RNA) where: Base-Base interactions energy: -131.539 where: short stacking energy: -49.999 Base-Backbone interact. energy: -0.776 local terms energy: -88.923090 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.503 (S_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: 62 Temperature: 0.900000 Total energy: -392.449361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.449361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.449361 (E_RNA) where: Base-Base interactions energy: -273.827 where: short stacking energy: -101.819 Base-Backbone interact. energy: -1.374 local terms energy: -117.249134 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -23.493 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -347.968528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.968528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.128350 (E_RNA) where: Base-Base interactions energy: -218.176 where: short stacking energy: -113.039 Base-Backbone interact. energy: -1.268 local terms energy: -128.683707 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -302.202828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.202828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.798750 (E_RNA) where: Base-Base interactions energy: -177.494 where: short stacking energy: -91.155 Base-Backbone interact. energy: -1.224 local terms energy: -124.080734 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -261.081061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.081061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.113993 (E_RNA) where: Base-Base interactions energy: -158.593 where: short stacking energy: -78.818 Base-Backbone interact. energy: -1.099 local terms energy: -101.422350 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -260.309579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.309579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.597621 (E_RNA) where: Base-Base interactions energy: -153.869 where: short stacking energy: -70.860 Base-Backbone interact. energy: -0.269 local terms energy: -106.458920 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.288 (S_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: 62 Temperature: 1.150000 Total energy: -256.385086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.385086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.446009 (E_RNA) where: Base-Base interactions energy: -148.934 where: short stacking energy: -76.465 Base-Backbone interact. energy: -0.149 local terms energy: -107.363111 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -231.525120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.525120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.801256 (E_RNA) where: Base-Base interactions energy: -139.420 where: short stacking energy: -59.917 Base-Backbone interact. energy: -0.404 local terms energy: -91.976867 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -230.328023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.328023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.398753 (E_RNA) where: Base-Base interactions energy: -137.850 where: short stacking energy: -67.163 Base-Backbone interact. energy: 0.111 local terms energy: -92.659462 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.071 (S_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: 62 Temperature: 1.300000 Total energy: -229.573431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.573431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.639408 (E_RNA) where: Base-Base interactions energy: -130.360 where: short stacking energy: -62.881 Base-Backbone interact. energy: -1.490 local terms energy: -97.789869 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -220.134424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.134424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.409337 (E_RNA) where: Base-Base interactions energy: -132.933 where: short stacking energy: -63.495 Base-Backbone interact. energy: -0.616 local terms energy: -86.860305 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.275 (S_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: 63 Temperature: 0.900000 Total energy: -390.490700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.490700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.509047 (E_RNA) where: Base-Base interactions energy: -263.882 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.169 local terms energy: -126.457626 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.018 (S_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: 63 Temperature: 0.950000 Total energy: -331.270184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.270184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.324974 (E_RNA) where: Base-Base interactions energy: -200.268 where: short stacking energy: -105.457 Base-Backbone interact. energy: -0.110 local terms energy: -130.946986 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -278.628092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.628092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.814828 (E_RNA) where: Base-Base interactions energy: -167.529 where: short stacking energy: -86.337 Base-Backbone interact. energy: -0.850 local terms energy: -110.435187 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -268.720165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.720165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.815760 (E_RNA) where: Base-Base interactions energy: -156.433 where: short stacking energy: -74.796 Base-Backbone interact. energy: -0.467 local terms energy: -111.915588 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -283.308620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.308620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.332058 (E_RNA) where: Base-Base interactions energy: -169.467 where: short stacking energy: -89.258 Base-Backbone interact. energy: -0.173 local terms energy: -113.691628 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.023 (S_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: 63 Temperature: 1.150000 Total energy: -251.854809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.854809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.987975 (E_RNA) where: Base-Base interactions energy: -154.685 where: short stacking energy: -70.363 Base-Backbone interact. energy: -0.500 local terms energy: -96.802972 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.133 (S_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: 63 Temperature: 1.200000 Total energy: -244.612954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.612954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.926263 (E_RNA) where: Base-Base interactions energy: -150.746 where: short stacking energy: -72.463 Base-Backbone interact. energy: 0.976 local terms energy: -95.155361 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -10.370 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -229.321369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.321369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.488046 (E_RNA) where: Base-Base interactions energy: -134.965 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.492 local terms energy: -94.030960 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -230.289483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.289483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.395953 (E_RNA) where: Base-Base interactions energy: -132.160 where: short stacking energy: -60.362 Base-Backbone interact. energy: 1.571 local terms energy: -99.807150 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -233.272459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.272459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.379185 (E_RNA) where: Base-Base interactions energy: -145.114 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.455 local terms energy: -87.810345 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 0.107 (S_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: 64 Temperature: 0.900000 Total energy: -392.548803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.548803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.628282 (E_RNA) where: Base-Base interactions energy: -270.714 where: short stacking energy: -116.455 Base-Backbone interact. energy: 2.018 local terms energy: -123.931769 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.079 (S_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: -333.900127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.900127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.404020 (E_RNA) where: Base-Base interactions energy: -205.970 where: short stacking energy: -98.061 Base-Backbone interact. energy: -0.040 local terms energy: -128.394666 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -276.970304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.970304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.059700 (E_RNA) where: Base-Base interactions energy: -165.632 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.213 local terms energy: -111.214265 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -276.637473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.637473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.843973 (E_RNA) where: Base-Base interactions energy: -167.139 where: short stacking energy: -81.120 Base-Backbone interact. energy: -0.315 local terms energy: -109.389241 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -269.010550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.010550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.180185 (E_RNA) where: Base-Base interactions energy: -156.296 where: short stacking energy: -80.646 Base-Backbone interact. energy: -0.482 local terms energy: -112.402341 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.170 (S_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: 64 Temperature: 1.150000 Total energy: -254.230462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.230462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.325634 (E_RNA) where: Base-Base interactions energy: -148.167 where: short stacking energy: -70.984 Base-Backbone interact. energy: -0.250 local terms energy: -105.909152 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -261.008686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.008686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.196550 (E_RNA) where: Base-Base interactions energy: -149.368 where: short stacking energy: -66.341 Base-Backbone interact. energy: -0.186 local terms energy: -111.642418 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -234.103187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.103187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.125309 (E_RNA) where: Base-Base interactions energy: -150.292 where: short stacking energy: -66.490 Base-Backbone interact. energy: -0.070 local terms energy: -83.763288 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -221.846924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.846924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.915503 (E_RNA) where: Base-Base interactions energy: -133.914 where: short stacking energy: -57.618 Base-Backbone interact. energy: -0.068 local terms energy: -87.933358 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -233.003354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.003354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.172014 (E_RNA) where: Base-Base interactions energy: -131.575 where: short stacking energy: -64.145 Base-Backbone interact. energy: -0.183 local terms energy: -101.414148 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.169 (S_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: 65 Temperature: 0.900000 Total energy: -399.605449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.605449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.675994 (E_RNA) where: Base-Base interactions energy: -263.351 where: short stacking energy: -113.164 Base-Backbone interact. energy: 0.570 local terms energy: -136.894527 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.071 (S_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: 65 Temperature: 0.950000 Total energy: -338.222932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.222932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.754640 (E_RNA) where: Base-Base interactions energy: -207.597 where: short stacking energy: -109.494 Base-Backbone interact. energy: 0.319 local terms energy: -131.476604 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -284.485324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.485324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.495487 (E_RNA) where: Base-Base interactions energy: -174.262 where: short stacking energy: -96.974 Base-Backbone interact. energy: -0.215 local terms energy: -110.018307 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -271.583322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.583322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.736728 (E_RNA) where: Base-Base interactions energy: -163.228 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.543 local terms energy: -107.966110 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -259.885297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.885297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.974610 (E_RNA) where: Base-Base interactions energy: -161.645 where: short stacking energy: -78.684 Base-Backbone interact. energy: 0.754 local terms energy: -99.083771 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.089 (S_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: 65 Temperature: 1.150000 Total energy: -259.785408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.785408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.847728 (E_RNA) where: Base-Base interactions energy: -145.918 where: short stacking energy: -72.541 Base-Backbone interact. energy: 0.787 local terms energy: -114.716340 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -251.288501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.288501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.945042 (E_RNA) where: Base-Base interactions energy: -148.892 where: short stacking energy: -64.719 Base-Backbone interact. energy: -0.822 local terms energy: -102.231943 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -228.157334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.157334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.258787 (E_RNA) where: Base-Base interactions energy: -135.592 where: short stacking energy: -55.760 Base-Backbone interact. energy: -0.187 local terms energy: -92.480009 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. 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: -230.829835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.829835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.877539 (E_RNA) where: Base-Base interactions energy: -135.296 where: short stacking energy: -61.959 Base-Backbone interact. energy: 2.065 local terms energy: -97.646936 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -227.125533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.125533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.445939 (E_RNA) where: Base-Base interactions energy: -131.687 where: short stacking energy: -59.063 Base-Backbone interact. energy: -0.952 local terms energy: -94.807268 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -6.413 Dist. restrs. and SS energy: 0.320 (S_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: 66 Temperature: 0.900000 Total energy: -394.267153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.267153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.294185 (E_RNA) where: Base-Base interactions energy: -267.682 where: short stacking energy: -117.381 Base-Backbone interact. energy: -0.323 local terms energy: -126.288424 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.027 (S_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: 66 Temperature: 0.950000 Total energy: -328.489178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.489178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.524380 (E_RNA) where: Base-Base interactions energy: -202.334 where: short stacking energy: -112.441 Base-Backbone interact. energy: 2.046 local terms energy: -128.235918 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -275.436562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.436562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.450202 (E_RNA) where: Base-Base interactions energy: -174.954 where: short stacking energy: -93.634 Base-Backbone interact. energy: -0.284 local terms energy: -100.212799 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.014 (S_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: 66 Temperature: 1.050000 Total energy: -287.466885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.466885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.622894 (E_RNA) where: Base-Base interactions energy: -166.644 where: short stacking energy: -88.645 Base-Backbone interact. energy: -0.285 local terms energy: -120.694099 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -269.547171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.547171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.594813 (E_RNA) where: Base-Base interactions energy: -177.638 where: short stacking energy: -79.934 Base-Backbone interact. energy: -0.320 local terms energy: -91.636773 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.048 (S_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: 66 Temperature: 1.150000 Total energy: -263.822519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.822519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.327977 (E_RNA) where: Base-Base interactions energy: -153.749 where: short stacking energy: -87.089 Base-Backbone interact. energy: -0.358 local terms energy: -110.221011 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -279.333528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.333528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.493755 (E_RNA) where: Base-Base interactions energy: -164.102 where: short stacking energy: -90.577 Base-Backbone interact. energy: -0.008 local terms energy: -115.383590 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -235.070967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.070967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.074938 (E_RNA) where: Base-Base interactions energy: -136.952 where: short stacking energy: -58.696 Base-Backbone interact. energy: -0.398 local terms energy: -97.724590 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -240.142476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.142476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.486019 (E_RNA) where: Base-Base interactions energy: -134.142 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.676 local terms energy: -105.668296 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -216.599997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.599997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.985513 (E_RNA) where: Base-Base interactions energy: -129.069 where: short stacking energy: -53.047 Base-Backbone interact. energy: 0.712 local terms energy: -88.628045 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.386 (S_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: 67 Temperature: 0.900000 Total energy: -399.848818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.848818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.971733 (E_RNA) where: Base-Base interactions energy: -261.482 where: short stacking energy: -117.952 Base-Backbone interact. energy: -0.380 local terms energy: -138.109821 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.123 (S_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: 67 Temperature: 0.950000 Total energy: -327.062472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.062472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.539301 (E_RNA) where: Base-Base interactions energy: -198.673 where: short stacking energy: -112.966 Base-Backbone interact. energy: -0.100 local terms energy: -128.766327 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -296.680232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.680232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.067294 (E_RNA) where: Base-Base interactions energy: -181.438 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.187 local terms energy: -115.443194 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -268.211072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.211072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.295965 (E_RNA) where: Base-Base interactions energy: -166.057 where: short stacking energy: -83.321 Base-Backbone interact. energy: 0.497 local terms energy: -102.735678 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.085 (S_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: 67 Temperature: 1.100000 Total energy: -284.576857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.576857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.642944 (E_RNA) where: Base-Base interactions energy: -178.376 where: short stacking energy: -95.588 Base-Backbone interact. energy: 0.558 local terms energy: -106.825409 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -267.810922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.810922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.981597 (E_RNA) where: Base-Base interactions energy: -160.671 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.147 local terms energy: -107.164253 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -246.186377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.186377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.930999 (E_RNA) where: Base-Base interactions energy: -133.422 where: short stacking energy: -71.269 Base-Backbone interact. energy: -1.124 local terms energy: -112.384944 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -250.083596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.083596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.715920 (E_RNA) where: Base-Base interactions energy: -146.638 where: short stacking energy: -79.180 Base-Backbone interact. energy: -0.847 local terms energy: -103.230389 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -236.444967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.444967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.991405 (E_RNA) where: Base-Base interactions energy: -138.089 where: short stacking energy: -51.580 Base-Backbone interact. energy: -0.694 local terms energy: -98.208253 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -211.665573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.665573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.051050 (E_RNA) where: Base-Base interactions energy: -133.917 where: short stacking energy: -66.197 Base-Backbone interact. energy: -0.969 local terms energy: -77.164987 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.385 (S_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: 68 Temperature: 0.900000 Total energy: -390.179814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.179814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.197543 (E_RNA) where: Base-Base interactions energy: -262.644 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.743 local terms energy: -126.810303 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.018 (S_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: 68 Temperature: 0.950000 Total energy: -332.088743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.088743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.137149 (E_RNA) where: Base-Base interactions energy: -190.469 where: short stacking energy: -107.618 Base-Backbone interact. energy: -0.070 local terms energy: -141.597724 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -280.251580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.251580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.367927 (E_RNA) where: Base-Base interactions energy: -179.632 where: short stacking energy: -76.525 Base-Backbone interact. energy: -0.430 local terms energy: -100.306112 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -280.533202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.533202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.657332 (E_RNA) where: Base-Base interactions energy: -166.253 where: short stacking energy: -79.692 Base-Backbone interact. energy: -0.884 local terms energy: -113.520753 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.124 (S_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: 68 Temperature: 1.100000 Total energy: -285.530217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.530217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.601812 (E_RNA) where: Base-Base interactions energy: -167.528 where: short stacking energy: -88.386 Base-Backbone interact. energy: -0.117 local terms energy: -117.957169 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -273.344918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.344918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.722141 (E_RNA) where: Base-Base interactions energy: -166.104 where: short stacking energy: -72.390 Base-Backbone interact. energy: -0.392 local terms energy: -107.225261 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -233.066836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.066836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.489602 (E_RNA) where: Base-Base interactions energy: -135.462 where: short stacking energy: -67.036 Base-Backbone interact. energy: -0.248 local terms energy: -97.779039 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. 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: -238.043848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.043848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.196724 (E_RNA) where: Base-Base interactions energy: -132.978 where: short stacking energy: -55.337 Base-Backbone interact. energy: 1.947 local terms energy: -107.165473 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. 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: -224.615058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.615058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.824015 (E_RNA) where: Base-Base interactions energy: -131.236 where: short stacking energy: -55.445 Base-Backbone interact. energy: -0.225 local terms energy: -93.363071 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. 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: -204.207850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.207850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.412555 (E_RNA) where: Base-Base interactions energy: -127.673 where: short stacking energy: -53.950 Base-Backbone interact. energy: -0.131 local terms energy: -76.608723 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.205 (S_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: 69 Temperature: 0.900000 Total energy: -392.268490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.268490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.436678 (E_RNA) where: Base-Base interactions energy: -260.021 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.218 local terms energy: -132.197828 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.168 (S_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: 69 Temperature: 0.950000 Total energy: -337.630691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.630691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.988028 (E_RNA) where: Base-Base interactions energy: -203.526 where: short stacking energy: -104.743 Base-Backbone interact. energy: -0.413 local terms energy: -134.048942 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -284.938297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.938297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.958073 (E_RNA) where: Base-Base interactions energy: -168.117 where: short stacking energy: -83.289 Base-Backbone interact. energy: -0.491 local terms energy: -116.349688 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.020 (S_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: 69 Temperature: 1.050000 Total energy: -302.105438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.105438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.318516 (E_RNA) where: Base-Base interactions energy: -186.119 where: short stacking energy: -97.492 Base-Backbone interact. energy: 0.233 local terms energy: -116.432425 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -259.816657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.816657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.932522 (E_RNA) where: Base-Base interactions energy: -174.847 where: short stacking energy: -78.174 Base-Backbone interact. energy: -0.040 local terms energy: -85.045258 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -248.632999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.632999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.646245 (E_RNA) where: Base-Base interactions energy: -148.614 where: short stacking energy: -76.113 Base-Backbone interact. energy: 0.176 local terms energy: -100.208290 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -257.705437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.705437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.705437 (E_RNA) where: Base-Base interactions energy: -154.448 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.502 local terms energy: -102.755556 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -229.720254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.720254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.816772 (E_RNA) where: Base-Base interactions energy: -148.200 where: short stacking energy: -72.102 Base-Backbone interact. energy: 0.951 local terms energy: -82.567499 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. 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: -234.301083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.301083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.370246 (E_RNA) where: Base-Base interactions energy: -142.462 where: short stacking energy: -60.317 Base-Backbone interact. energy: -1.701 local terms energy: -90.207126 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. 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: -215.822506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.822506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.104217 (E_RNA) where: Base-Base interactions energy: -134.547 where: short stacking energy: -69.962 Base-Backbone interact. energy: 6.301 local terms energy: -87.857776 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.282 (S_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: 70 Temperature: 0.900000 Total energy: -414.329684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.329684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.329684 (E_RNA) where: Base-Base interactions energy: -282.935 where: short stacking energy: -117.154 Base-Backbone interact. energy: -1.083 local terms energy: -130.311932 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -294.837383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.837383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.397751 (E_RNA) where: Base-Base interactions energy: -171.881 where: short stacking energy: -88.673 Base-Backbone interact. energy: -0.188 local terms energy: -123.328702 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -318.014678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.014678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.130842 (E_RNA) where: Base-Base interactions energy: -199.426 where: short stacking energy: -101.429 Base-Backbone interact. energy: 2.057 local terms energy: -120.761176 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. 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: -287.427188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.427188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.429045 (E_RNA) where: Base-Base interactions energy: -160.723 where: short stacking energy: -85.720 Base-Backbone interact. energy: -1.244 local terms energy: -125.462745 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.002 (S_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: 70 Temperature: 1.100000 Total energy: -256.641565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.641565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.694718 (E_RNA) where: Base-Base interactions energy: -145.755 where: short stacking energy: -73.046 Base-Backbone interact. energy: -0.037 local terms energy: -110.902648 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.053 (S_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: 70 Temperature: 1.150000 Total energy: -242.910593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.910593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.094559 (E_RNA) where: Base-Base interactions energy: -142.362 where: short stacking energy: -62.458 Base-Backbone interact. energy: -0.226 local terms energy: -100.506944 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.184 (S_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: -241.728450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.728450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.928049 (E_RNA) where: Base-Base interactions energy: -141.131 where: short stacking energy: -74.410 Base-Backbone interact. energy: -2.527 local terms energy: -98.270442 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -248.745427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.745427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.974507 (E_RNA) where: Base-Base interactions energy: -149.259 where: short stacking energy: -80.878 Base-Backbone interact. energy: -0.377 local terms energy: -99.338321 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -227.376930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.376930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.548804 (E_RNA) where: Base-Base interactions energy: -132.257 where: short stacking energy: -56.767 Base-Backbone interact. energy: -0.602 local terms energy: -94.689480 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -217.253326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.253326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.612861 (E_RNA) where: Base-Base interactions energy: -132.152 where: short stacking energy: -53.233 Base-Backbone interact. energy: -0.270 local terms energy: -85.190932 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.360 (S_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: 71 Temperature: 0.900000 Total energy: -410.268374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.268374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.283761 (E_RNA) where: Base-Base interactions energy: -281.608 where: short stacking energy: -115.360 Base-Backbone interact. energy: 2.167 local terms energy: -130.842391 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -291.690055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.690055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.690055 (E_RNA) where: Base-Base interactions energy: -177.375 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.429 local terms energy: -113.886620 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -25.418 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: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -291.731256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.731256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.085003 (E_RNA) where: Base-Base interactions energy: -172.409 where: short stacking energy: -97.403 Base-Backbone interact. energy: -0.286 local terms energy: -119.390003 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. 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: -277.725584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.725584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.803996 (E_RNA) where: Base-Base interactions energy: -164.938 where: short stacking energy: -81.137 Base-Backbone interact. energy: -0.300 local terms energy: -112.565906 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.078 (S_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: 71 Temperature: 1.100000 Total energy: -280.209957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.209957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.495720 (E_RNA) where: Base-Base interactions energy: -162.295 where: short stacking energy: -93.501 Base-Backbone interact. energy: -0.439 local terms energy: -117.761266 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.286 (S_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: 71 Temperature: 1.150000 Total energy: -260.384487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.384487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.536727 (E_RNA) where: Base-Base interactions energy: -145.699 where: short stacking energy: -76.551 Base-Backbone interact. energy: 1.206 local terms energy: -116.043602 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.152 (S_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: 71 Temperature: 1.200000 Total energy: -248.543394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.543394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.660826 (E_RNA) where: Base-Base interactions energy: -138.758 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.334 local terms energy: -109.568825 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -225.257012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.257012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.652379 (E_RNA) where: Base-Base interactions energy: -134.476 where: short stacking energy: -62.501 Base-Backbone interact. energy: -1.033 local terms energy: -90.144116 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.395 (S_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: 71 Temperature: 1.300000 Total energy: -225.128454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.128454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.158712 (E_RNA) where: Base-Base interactions energy: -156.864 where: short stacking energy: -74.855 Base-Backbone interact. energy: 2.280 local terms energy: -70.574725 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -0.626 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -215.453792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.453792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.808447 (E_RNA) where: Base-Base interactions energy: -128.432 where: short stacking energy: -58.234 Base-Backbone interact. energy: 0.351 local terms energy: -87.727091 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 0.355 (S_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: 72 Temperature: 0.900000 Total energy: -384.180416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.180416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.269074 (E_RNA) where: Base-Base interactions energy: -261.298 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.386 local terms energy: -123.584954 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -301.661274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.661274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.703580 (E_RNA) where: Base-Base interactions energy: -182.805 where: short stacking energy: -98.276 Base-Backbone interact. energy: 0.284 local terms energy: -119.183016 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -299.363106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.363106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.611413 (E_RNA) where: Base-Base interactions energy: -183.041 where: short stacking energy: -86.372 Base-Backbone interact. energy: -0.125 local terms energy: -116.444675 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. 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: -272.236400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.236400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.258694 (E_RNA) where: Base-Base interactions energy: -164.289 where: short stacking energy: -83.426 Base-Backbone interact. energy: -1.016 local terms energy: -106.953613 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.022 (S_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: 72 Temperature: 1.100000 Total energy: -258.710040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.710040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.986630 (E_RNA) where: Base-Base interactions energy: -156.794 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.475 local terms energy: -101.717340 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.277 (S_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: 72 Temperature: 1.150000 Total energy: -269.235623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.235623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.313234 (E_RNA) where: Base-Base interactions energy: -147.770 where: short stacking energy: -75.020 Base-Backbone interact. energy: -0.725 local terms energy: -120.818624 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -246.573593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.573593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.906592 (E_RNA) where: Base-Base interactions energy: -136.111 where: short stacking energy: -59.407 Base-Backbone interact. energy: -0.111 local terms energy: -110.685295 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.333 (S_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: 72 Temperature: 1.250000 Total energy: -231.343139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.343139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.215500 (E_RNA) where: Base-Base interactions energy: -143.822 where: short stacking energy: -67.183 Base-Backbone interact. energy: 0.481 local terms energy: -88.874124 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -234.925938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.925938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.549886 (E_RNA) where: Base-Base interactions energy: -132.398 where: short stacking energy: -63.436 Base-Backbone interact. energy: -0.896 local terms energy: -103.255659 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -9.553 Dist. restrs. and SS energy: 1.624 (S_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: 72 Temperature: 1.350000 Total energy: -218.347995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.347995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.520640 (E_RNA) where: Base-Base interactions energy: -139.461 where: short stacking energy: -64.959 Base-Backbone interact. energy: -0.696 local terms energy: -78.363879 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.173 (S_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: 73 Temperature: 0.900000 Total energy: -399.543552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.543552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.724535 (E_RNA) where: Base-Base interactions energy: -269.945 where: short stacking energy: -115.400 Base-Backbone interact. energy: -0.815 local terms energy: -128.964652 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -303.409420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.409420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.826328 (E_RNA) where: Base-Base interactions energy: -175.230 where: short stacking energy: -96.932 Base-Backbone interact. energy: -1.174 local terms energy: -127.422405 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -292.629110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.629110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.681960 (E_RNA) where: Base-Base interactions energy: -166.233 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.866 local terms energy: -125.582443 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. 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: -302.398465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.398465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.536577 (E_RNA) where: Base-Base interactions energy: -198.692 where: short stacking energy: -83.811 Base-Backbone interact. energy: 0.709 local terms energy: -104.553654 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.138 (S_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: 73 Temperature: 1.100000 Total energy: -280.758202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.758202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.967937 (E_RNA) where: Base-Base interactions energy: -171.079 where: short stacking energy: -85.697 Base-Backbone interact. energy: -0.918 local terms energy: -108.971219 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 0.210 (S_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: 73 Temperature: 1.150000 Total energy: -248.749548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.749548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.121398 (E_RNA) where: Base-Base interactions energy: -148.879 where: short stacking energy: -71.509 Base-Backbone interact. energy: -0.386 local terms energy: -99.856458 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -278.948864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.948864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.127016 (E_RNA) where: Base-Base interactions energy: -166.687 where: short stacking energy: -74.506 Base-Backbone interact. energy: 0.011 local terms energy: -112.451215 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.178 (S_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: 73 Temperature: 1.250000 Total energy: -232.771045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.771045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.955536 (E_RNA) where: Base-Base interactions energy: -134.056 where: short stacking energy: -53.413 Base-Backbone interact. energy: -1.305 local terms energy: -97.595085 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -234.074768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.074768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.403535 (E_RNA) where: Base-Base interactions energy: -140.157 where: short stacking energy: -74.413 Base-Backbone interact. energy: -1.254 local terms energy: -92.992720 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.329 (S_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: 73 Temperature: 1.350000 Total energy: -226.120123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.120123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.274964 (E_RNA) where: Base-Base interactions energy: -133.741 where: short stacking energy: -62.186 Base-Backbone interact. energy: -1.370 local terms energy: -91.164613 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.155 (S_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: -400.419370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.419370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.597120 (E_RNA) where: Base-Base interactions energy: -276.398 where: short stacking energy: -113.886 Base-Backbone interact. energy: -0.738 local terms energy: -123.461994 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -296.586139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.586139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.586139 (E_RNA) where: Base-Base interactions energy: -173.474 where: short stacking energy: -88.117 Base-Backbone interact. energy: -0.358 local terms energy: -122.754084 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -304.762788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.762788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.789801 (E_RNA) where: Base-Base interactions energy: -191.762 where: short stacking energy: -93.651 Base-Backbone interact. energy: 0.658 local terms energy: -113.685772 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -264.936063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.936063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.015746 (E_RNA) where: Base-Base interactions energy: -164.846 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.185 local terms energy: -99.984993 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.080 (S_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: 74 Temperature: 1.100000 Total energy: -269.795361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.795361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.869980 (E_RNA) where: Base-Base interactions energy: -170.512 where: short stacking energy: -85.094 Base-Backbone interact. energy: -0.836 local terms energy: -98.521967 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.075 (S_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: 74 Temperature: 1.150000 Total energy: -267.899161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.899161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.956383 (E_RNA) where: Base-Base interactions energy: -171.203 where: short stacking energy: -89.277 Base-Backbone interact. energy: -0.160 local terms energy: -96.593860 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.057 (S_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: -238.799439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.799439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.113100 (E_RNA) where: Base-Base interactions energy: -150.420 where: short stacking energy: -69.353 Base-Backbone interact. energy: 2.357 local terms energy: -91.050298 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -248.011321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.011321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.128001 (E_RNA) where: Base-Base interactions energy: -149.129 where: short stacking energy: -72.047 Base-Backbone interact. energy: -0.484 local terms energy: -98.514540 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.117 (S_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: 74 Temperature: 1.300000 Total energy: -223.597393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.597393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.781703 (E_RNA) where: Base-Base interactions energy: -139.362 where: short stacking energy: -71.126 Base-Backbone interact. energy: -0.294 local terms energy: -84.125605 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -220.910401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.910401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.101019 (E_RNA) where: Base-Base interactions energy: -137.499 where: short stacking energy: -70.242 Base-Backbone interact. energy: -0.299 local terms energy: -83.302483 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.191 (S_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: -403.520666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.520666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.973571 (E_RNA) where: Base-Base interactions energy: -267.737 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.460 local terms energy: -135.776715 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -321.982544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.982544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.107405 (E_RNA) where: Base-Base interactions energy: -187.166 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.250 local terms energy: -134.690909 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -284.299517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.299517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.891677 (E_RNA) where: Base-Base interactions energy: -170.475 where: short stacking energy: -85.680 Base-Backbone interact. energy: 0.481 local terms energy: -114.896737 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -275.630899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.630899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.637227 (E_RNA) where: Base-Base interactions energy: -169.389 where: short stacking energy: -84.497 Base-Backbone interact. energy: -0.487 local terms energy: -105.760895 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -260.763784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.763784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.795036 (E_RNA) where: Base-Base interactions energy: -155.059 where: short stacking energy: -78.649 Base-Backbone interact. energy: 1.090 local terms energy: -106.825996 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.031 (S_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: 75 Temperature: 1.150000 Total energy: -251.415215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.415215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.496507 (E_RNA) where: Base-Base interactions energy: -145.424 where: short stacking energy: -75.384 Base-Backbone interact. energy: -0.107 local terms energy: -105.965524 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -248.250798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.250798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.447345 (E_RNA) where: Base-Base interactions energy: -145.028 where: short stacking energy: -63.472 Base-Backbone interact. energy: -1.112 local terms energy: -102.308008 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -238.001345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.001345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.397240 (E_RNA) where: Base-Base interactions energy: -139.999 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.762 local terms energy: -97.637063 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -229.226286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.226286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.370696 (E_RNA) where: Base-Base interactions energy: -130.093 where: short stacking energy: -60.118 Base-Backbone interact. energy: -0.422 local terms energy: -98.855626 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -227.918767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.918767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.973699 (E_RNA) where: Base-Base interactions energy: -131.618 where: short stacking energy: -65.128 Base-Backbone interact. energy: -0.818 local terms energy: -95.537700 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.055 (S_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: 76 Temperature: 0.900000 Total energy: -409.131356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.131356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.454450 (E_RNA) where: Base-Base interactions energy: -270.596 where: short stacking energy: -118.310 Base-Backbone interact. energy: -0.175 local terms energy: -138.683793 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -316.062999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.062999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.248760 (E_RNA) where: Base-Base interactions energy: -182.051 where: short stacking energy: -98.859 Base-Backbone interact. energy: -0.822 local terms energy: -133.376399 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -294.429460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.429460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.624642 (E_RNA) where: Base-Base interactions energy: -169.414 where: short stacking energy: -95.790 Base-Backbone interact. energy: -0.538 local terms energy: -124.672753 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -294.717203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.717203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.846024 (E_RNA) where: Base-Base interactions energy: -171.993 where: short stacking energy: -101.716 Base-Backbone interact. energy: -0.248 local terms energy: -122.605587 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.129 (S_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: -271.263144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.263144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.424033 (E_RNA) where: Base-Base interactions energy: -159.418 where: short stacking energy: -84.174 Base-Backbone interact. energy: -0.181 local terms energy: -111.824536 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.161 (S_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: 76 Temperature: 1.150000 Total energy: -240.498018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.498018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.555773 (E_RNA) where: Base-Base interactions energy: -148.269 where: short stacking energy: -68.785 Base-Backbone interact. energy: -0.516 local terms energy: -91.771182 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -260.280229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.280229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.388496 (E_RNA) where: Base-Base interactions energy: -154.124 where: short stacking energy: -70.742 Base-Backbone interact. energy: -0.586 local terms energy: -105.678776 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -247.214160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.214160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.703295 (E_RNA) where: Base-Base interactions energy: -149.452 where: short stacking energy: -70.887 Base-Backbone interact. energy: -0.232 local terms energy: -98.018934 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -215.967927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.967927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.386090 (E_RNA) where: Base-Base interactions energy: -130.252 where: short stacking energy: -59.312 Base-Backbone interact. energy: 1.233 local terms energy: -87.367444 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. 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: -227.090709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.090709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.213679 (E_RNA) where: Base-Base interactions energy: -130.156 where: short stacking energy: -64.226 Base-Backbone interact. energy: -1.372 local terms energy: -95.685803 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.123 (S_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: 77 Temperature: 0.900000 Total energy: -400.761834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.761834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.042519 (E_RNA) where: Base-Base interactions energy: -273.680 where: short stacking energy: -114.863 Base-Backbone interact. energy: 0.097 local terms energy: -127.459623 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -300.160705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.160705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.181522 (E_RNA) where: Base-Base interactions energy: -175.837 where: short stacking energy: -103.799 Base-Backbone interact. energy: 1.077 local terms energy: -125.421715 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. 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: -319.298778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.298778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.325265 (E_RNA) where: Base-Base interactions energy: -190.690 where: short stacking energy: -105.901 Base-Backbone interact. energy: -0.340 local terms energy: -128.294898 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -304.000434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.000434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.076171 (E_RNA) where: Base-Base interactions energy: -187.355 where: short stacking energy: -104.828 Base-Backbone interact. energy: -0.190 local terms energy: -116.532113 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.076 (S_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: 77 Temperature: 1.100000 Total energy: -277.354726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.354726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.705821 (E_RNA) where: Base-Base interactions energy: -156.822 where: short stacking energy: -75.609 Base-Backbone interact. energy: -0.287 local terms energy: -120.596905 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -244.720270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.720270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.783515 (E_RNA) where: Base-Base interactions energy: -144.338 where: short stacking energy: -69.806 Base-Backbone interact. energy: -0.199 local terms energy: -100.246637 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.063 (S_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: -235.433288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.433288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.066367 (E_RNA) where: Base-Base interactions energy: -143.248 where: short stacking energy: -69.507 Base-Backbone interact. energy: 2.231 local terms energy: -95.049292 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -240.706167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.706167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.090333 (E_RNA) where: Base-Base interactions energy: -146.481 where: short stacking energy: -71.009 Base-Backbone interact. energy: -0.044 local terms energy: -94.564605 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. 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: -237.462266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.462266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.909932 (E_RNA) where: Base-Base interactions energy: -142.606 where: short stacking energy: -60.246 Base-Backbone interact. energy: -0.192 local terms energy: -95.111625 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. 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: -245.698263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.698263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.010127 (E_RNA) where: Base-Base interactions energy: -153.807 where: short stacking energy: -62.162 Base-Backbone interact. energy: 1.205 local terms energy: -93.408692 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.312 (S_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: 78 Temperature: 0.900000 Total energy: -397.577809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.577809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.645191 (E_RNA) where: Base-Base interactions energy: -269.842 where: short stacking energy: -124.091 Base-Backbone interact. energy: -0.678 local terms energy: -127.125444 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -296.118210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.118210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.266501 (E_RNA) where: Base-Base interactions energy: -175.674 where: short stacking energy: -98.159 Base-Backbone interact. energy: -0.474 local terms energy: -120.118582 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -313.529615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.529615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.618347 (E_RNA) where: Base-Base interactions energy: -187.654 where: short stacking energy: -98.432 Base-Backbone interact. energy: -0.249 local terms energy: -125.715743 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -276.341125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.341125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.404883 (E_RNA) where: Base-Base interactions energy: -179.647 where: short stacking energy: -77.809 Base-Backbone interact. energy: -0.395 local terms energy: -96.362693 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.064 (S_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: 78 Temperature: 1.100000 Total energy: -274.380153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.380153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.542163 (E_RNA) where: Base-Base interactions energy: -163.982 where: short stacking energy: -90.827 Base-Backbone interact. energy: -1.232 local terms energy: -109.327911 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -256.017271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.017271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.038536 (E_RNA) where: Base-Base interactions energy: -153.926 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.740 local terms energy: -101.373026 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -247.827048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.827048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.127409 (E_RNA) where: Base-Base interactions energy: -142.913 where: short stacking energy: -76.741 Base-Backbone interact. energy: -0.915 local terms energy: -104.299856 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.300 (S_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: 78 Temperature: 1.250000 Total energy: -228.142473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.142473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.178166 (E_RNA) where: Base-Base interactions energy: -136.899 where: short stacking energy: -55.391 Base-Backbone interact. energy: -0.434 local terms energy: -90.845018 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -223.411742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.411742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.121714 (E_RNA) where: Base-Base interactions energy: -131.971 where: short stacking energy: -53.686 Base-Backbone interact. energy: -0.379 local terms energy: -91.772058 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -223.688657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.688657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.940912 (E_RNA) where: Base-Base interactions energy: -131.425 where: short stacking energy: -58.342 Base-Backbone interact. energy: -0.185 local terms energy: -92.331465 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.252 (S_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: 79 Temperature: 0.900000 Total energy: -384.655204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.655204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.807112 (E_RNA) where: Base-Base interactions energy: -251.490 where: short stacking energy: -115.657 Base-Backbone interact. energy: -0.524 local terms energy: -132.793398 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.152 (S_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: 79 Temperature: 0.950000 Total energy: -342.801041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.801041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.973393 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -108.711 Base-Backbone interact. energy: -1.595 local terms energy: -121.138132 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -286.927402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.927402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.058041 (E_RNA) where: Base-Base interactions energy: -173.953 where: short stacking energy: -88.520 Base-Backbone interact. energy: 0.080 local terms energy: -113.185151 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.131 (S_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: -291.043075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.043075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.105690 (E_RNA) where: Base-Base interactions energy: -171.953 where: short stacking energy: -94.225 Base-Backbone interact. energy: -0.118 local terms energy: -119.034295 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -259.222708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.222708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.726635 (E_RNA) where: Base-Base interactions energy: -148.226 where: short stacking energy: -75.455 Base-Backbone interact. energy: -0.188 local terms energy: -111.312277 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -247.898210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.898210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.289459 (E_RNA) where: Base-Base interactions energy: -154.706 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.136 local terms energy: -93.447345 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -251.144141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.144141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.588149 (E_RNA) where: Base-Base interactions energy: -156.624 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.089 local terms energy: -94.874858 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -3.630 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -235.699586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.699586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.865414 (E_RNA) where: Base-Base interactions energy: -138.909 where: short stacking energy: -64.245 Base-Backbone interact. energy: 0.797 local terms energy: -97.752542 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -226.721772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.721772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.789410 (E_RNA) where: Base-Base interactions energy: -131.106 where: short stacking energy: -58.916 Base-Backbone interact. energy: -0.465 local terms energy: -95.217641 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -216.209788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.209788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.471530 (E_RNA) where: Base-Base interactions energy: -133.450 where: short stacking energy: -57.057 Base-Backbone interact. energy: -0.621 local terms energy: -82.401372 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.262 (S_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: 80 Temperature: 0.900000 Total energy: -399.104349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.104349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.171017 (E_RNA) where: Base-Base interactions energy: -268.364 where: short stacking energy: -123.576 Base-Backbone interact. energy: -0.200 local terms energy: -130.607139 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.067 (S_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: 80 Temperature: 0.950000 Total energy: -329.869425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.869425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.157819 (E_RNA) where: Base-Base interactions energy: -197.656 where: short stacking energy: -102.445 Base-Backbone interact. energy: -0.439 local terms energy: -132.062849 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -294.697335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.697335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.011445 (E_RNA) where: Base-Base interactions energy: -171.880 where: short stacking energy: -86.136 Base-Backbone interact. energy: -1.028 local terms energy: -122.103436 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.314 (S_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: -314.386694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.386694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.738819 (E_RNA) where: Base-Base interactions energy: -193.065 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.694 local terms energy: -121.980221 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -268.776709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.776709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.861997 (E_RNA) where: Base-Base interactions energy: -162.042 where: short stacking energy: -80.072 Base-Backbone interact. energy: -0.738 local terms energy: -106.082244 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.085 (S_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: 80 Temperature: 1.150000 Total energy: -251.179452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.179452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.388545 (E_RNA) where: Base-Base interactions energy: -147.243 where: short stacking energy: -63.354 Base-Backbone interact. energy: 1.413 local terms energy: -105.558715 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -236.843333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.843333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.054460 (E_RNA) where: Base-Base interactions energy: -136.585 where: short stacking energy: -62.357 Base-Backbone interact. energy: -0.331 local terms energy: -100.138493 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -223.018935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.018935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.118202 (E_RNA) where: Base-Base interactions energy: -123.864 where: short stacking energy: -57.650 Base-Backbone interact. energy: -0.245 local terms energy: -99.009212 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -9.929 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -231.631213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.631213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.949806 (E_RNA) where: Base-Base interactions energy: -131.358 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.170 local terms energy: -100.421365 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -222.460413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.460413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.827355 (E_RNA) where: Base-Base interactions energy: -128.320 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.507 local terms energy: -94.000777 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.367 (S_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: 81 Temperature: 0.900000 Total energy: -387.997249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.291912 (E_RNA) where: Base-Base interactions energy: -253.097 where: short stacking energy: -110.567 Base-Backbone interact. energy: 0.973 local terms energy: -136.167819 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -289.905046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.905046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.985834 (E_RNA) where: Base-Base interactions energy: -167.532 where: short stacking energy: -95.133 Base-Backbone interact. energy: -0.134 local terms energy: -122.319691 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -310.967321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.967321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.108266 (E_RNA) where: Base-Base interactions energy: -185.549 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.245 local terms energy: -125.313452 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.141 (S_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: -312.829482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.829482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.834039 (E_RNA) where: Base-Base interactions energy: -186.410 where: short stacking energy: -82.645 Base-Backbone interact. energy: -0.335 local terms energy: -126.089070 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -302.935684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.935684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.956862 (E_RNA) where: Base-Base interactions energy: -192.500 where: short stacking energy: -95.144 Base-Backbone interact. energy: -0.135 local terms energy: -110.322317 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.021 (S_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: 81 Temperature: 1.150000 Total energy: -244.058976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.058976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.074752 (E_RNA) where: Base-Base interactions energy: -142.806 where: short stacking energy: -68.608 Base-Backbone interact. energy: -1.577 local terms energy: -99.692079 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -248.008604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.008604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.132593 (E_RNA) where: Base-Base interactions energy: -141.467 where: short stacking energy: -66.730 Base-Backbone interact. energy: -0.351 local terms energy: -106.314959 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -237.015326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.015326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.084242 (E_RNA) where: Base-Base interactions energy: -134.735 where: short stacking energy: -55.708 Base-Backbone interact. energy: -1.145 local terms energy: -101.203728 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.069 (S_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: 81 Temperature: 1.300000 Total energy: -221.301194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.301194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.546624 (E_RNA) where: Base-Base interactions energy: -124.061 where: short stacking energy: -59.536 Base-Backbone interact. energy: -0.890 local terms energy: -96.596455 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -206.706353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.706353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.883981 (E_RNA) where: Base-Base interactions energy: -123.947 where: short stacking energy: -49.898 Base-Backbone interact. energy: -1.549 local terms energy: -81.388174 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.178 (S_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: 82 Temperature: 0.900000 Total energy: -401.245222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.245222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.245222 (E_RNA) where: Base-Base interactions energy: -270.204 where: short stacking energy: -111.360 Base-Backbone interact. energy: -1.810 local terms energy: -129.230945 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -30.256 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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -308.043724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.043724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.556426 (E_RNA) where: Base-Base interactions energy: -177.922 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.608 local terms energy: -130.026964 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -324.856467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.856467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.889469 (E_RNA) where: Base-Base interactions energy: -207.658 where: short stacking energy: -110.593 Base-Backbone interact. energy: 0.195 local terms energy: -117.426388 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -300.378422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.378422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.987757 (E_RNA) where: Base-Base interactions energy: -174.440 where: short stacking energy: -86.893 Base-Backbone interact. energy: -0.483 local terms energy: -126.065665 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -285.947839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.947839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.263620 (E_RNA) where: Base-Base interactions energy: -162.416 where: short stacking energy: -89.875 Base-Backbone interact. energy: -0.075 local terms energy: -123.772230 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.316 (S_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: 82 Temperature: 1.150000 Total energy: -248.666421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.666421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.848792 (E_RNA) where: Base-Base interactions energy: -149.224 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.243 local terms energy: -99.382226 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -248.622944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.622944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.833793 (E_RNA) where: Base-Base interactions energy: -150.736 where: short stacking energy: -76.769 Base-Backbone interact. energy: -0.257 local terms energy: -97.839893 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -254.077102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.077102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.194115 (E_RNA) where: Base-Base interactions energy: -158.186 where: short stacking energy: -78.196 Base-Backbone interact. energy: 1.282 local terms energy: -97.290177 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -235.557919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.557919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.566095 (E_RNA) where: Base-Base interactions energy: -133.085 where: short stacking energy: -68.114 Base-Backbone interact. energy: -0.317 local terms energy: -102.164012 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.008 (S_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: 82 Temperature: 1.350000 Total energy: -219.146787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.146787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.177288 (E_RNA) where: Base-Base interactions energy: -128.112 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.608 local terms energy: -90.456508 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.031 (S_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: 83 Temperature: 0.900000 Total energy: -398.520395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.520395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.628257 (E_RNA) where: Base-Base interactions energy: -258.426 where: short stacking energy: -115.904 Base-Backbone interact. energy: -1.073 local terms energy: -139.129872 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.108 (S_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: 83 Temperature: 0.950000 Total energy: -332.369457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.369457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.428716 (E_RNA) where: Base-Base interactions energy: -203.319 where: short stacking energy: -105.843 Base-Backbone interact. energy: -0.254 local terms energy: -128.855946 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -295.563235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.563235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.728166 (E_RNA) where: Base-Base interactions energy: -169.862 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.818 local terms energy: -125.048450 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -286.260388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.260388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.297774 (E_RNA) where: Base-Base interactions energy: -175.659 where: short stacking energy: -86.858 Base-Backbone interact. energy: -0.068 local terms energy: -110.571160 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -253.466019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.466019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.351079 (E_RNA) where: Base-Base interactions energy: -141.994 where: short stacking energy: -69.523 Base-Backbone interact. energy: -0.329 local terms energy: -112.028888 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.885 (S_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: 83 Temperature: 1.150000 Total energy: -266.811401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.811401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.152351 (E_RNA) where: Base-Base interactions energy: -162.496 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.806 local terms energy: -103.850875 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -13.068 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -238.972957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.972957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.048921 (E_RNA) where: Base-Base interactions energy: -137.738 where: short stacking energy: -63.408 Base-Backbone interact. energy: -0.306 local terms energy: -101.005190 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.076 (S_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: -251.452624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.452624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.540369 (E_RNA) where: Base-Base interactions energy: -146.715 where: short stacking energy: -57.850 Base-Backbone interact. energy: -0.679 local terms energy: -104.145457 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. 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: -226.600818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.600818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.337291 (E_RNA) where: Base-Base interactions energy: -136.922 where: short stacking energy: -73.377 Base-Backbone interact. energy: -0.346 local terms energy: -90.068451 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.736 (S_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: 83 Temperature: 1.350000 Total energy: -213.937255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.937255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.355548 (E_RNA) where: Base-Base interactions energy: -129.405 where: short stacking energy: -62.219 Base-Backbone interact. energy: -0.896 local terms energy: -84.054109 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 0.418 (S_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: 84 Temperature: 0.900000 Total energy: -402.213973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.213973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.286020 (E_RNA) where: Base-Base interactions energy: -272.948 where: short stacking energy: -124.716 Base-Backbone interact. energy: 0.547 local terms energy: -129.885093 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.072 (S_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: 84 Temperature: 0.950000 Total energy: -342.984024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.984024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.147324 (E_RNA) where: Base-Base interactions energy: -208.112 where: short stacking energy: -112.585 Base-Backbone interact. energy: -0.933 local terms energy: -134.102364 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -284.469350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.469350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.539252 (E_RNA) where: Base-Base interactions energy: -158.247 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.635 local terms energy: -125.657375 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -282.565436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.565436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.653221 (E_RNA) where: Base-Base interactions energy: -166.606 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.300 local terms energy: -115.746603 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.088 (S_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: 84 Temperature: 1.100000 Total energy: -275.943554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.943554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.955724 (E_RNA) where: Base-Base interactions energy: -156.688 where: short stacking energy: -73.888 Base-Backbone interact. energy: -0.743 local terms energy: -118.524408 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -256.384897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.384897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.457882 (E_RNA) where: Base-Base interactions energy: -137.089 where: short stacking energy: -67.711 Base-Backbone interact. energy: -0.278 local terms energy: -119.090784 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.073 (S_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: -260.114653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.114653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.678409 (E_RNA) where: Base-Base interactions energy: -150.408 where: short stacking energy: -70.985 Base-Backbone interact. energy: -0.745 local terms energy: -109.525237 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -235.199346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.199346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.438388 (E_RNA) where: Base-Base interactions energy: -132.957 where: short stacking energy: -69.984 Base-Backbone interact. energy: -0.016 local terms energy: -102.465125 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.239 (S_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: 84 Temperature: 1.300000 Total energy: -220.758617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.758617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.032021 (E_RNA) where: Base-Base interactions energy: -134.074 where: short stacking energy: -56.072 Base-Backbone interact. energy: -0.646 local terms energy: -86.312361 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -234.192447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.192447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.673652 (E_RNA) where: Base-Base interactions energy: -149.187 where: short stacking energy: -65.542 Base-Backbone interact. energy: 1.378 local terms energy: -86.864331 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.481 (S_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: 85 Temperature: 0.900000 Total energy: -391.822340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.822340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.870223 (E_RNA) where: Base-Base interactions energy: -266.521 where: short stacking energy: -105.948 Base-Backbone interact. energy: -0.097 local terms energy: -125.252527 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -344.881726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.881726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.995517 (E_RNA) where: Base-Base interactions energy: -214.431 where: short stacking energy: -114.015 Base-Backbone interact. energy: 0.125 local terms energy: -130.689514 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -288.556148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.556148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.642043 (E_RNA) where: Base-Base interactions energy: -168.341 where: short stacking energy: -85.750 Base-Backbone interact. energy: 0.226 local terms energy: -120.527137 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -281.022524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.022524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.513575 (E_RNA) where: Base-Base interactions energy: -159.517 where: short stacking energy: -89.068 Base-Backbone interact. energy: -2.061 local terms energy: -119.934710 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.491 (S_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: 85 Temperature: 1.100000 Total energy: -259.243401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.243401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.243401 (E_RNA) where: Base-Base interactions energy: -152.688 where: short stacking energy: -76.121 Base-Backbone interact. energy: -0.330 local terms energy: -106.225596 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -278.581840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.581840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.633122 (E_RNA) where: Base-Base interactions energy: -169.797 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.143 local terms energy: -108.693011 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.051 (S_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: 85 Temperature: 1.200000 Total energy: -237.379156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.379156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.523629 (E_RNA) where: Base-Base interactions energy: -139.856 where: short stacking energy: -68.992 Base-Backbone interact. energy: -0.126 local terms energy: -97.542612 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -235.327823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.327823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.457050 (E_RNA) where: Base-Base interactions energy: -150.864 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.304 local terms energy: -84.288568 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.129 (S_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: 85 Temperature: 1.300000 Total energy: -220.582055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.582055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.817118 (E_RNA) where: Base-Base interactions energy: -135.794 where: short stacking energy: -64.419 Base-Backbone interact. energy: 0.114 local terms energy: -85.137382 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -212.163680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.163680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.219504 (E_RNA) where: Base-Base interactions energy: -125.679 where: short stacking energy: -57.799 Base-Backbone interact. energy: -0.946 local terms energy: -85.594771 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.056 (S_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: 86 Temperature: 0.900000 Total energy: -379.721746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.721746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.745010 (E_RNA) where: Base-Base interactions energy: -244.412 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.712 local terms energy: -134.621045 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -323.109809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.109809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.119143 (E_RNA) where: Base-Base interactions energy: -192.976 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.789 local terms energy: -129.353469 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -272.648147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.648147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.701710 (E_RNA) where: Base-Base interactions energy: -155.068 where: short stacking energy: -78.503 Base-Backbone interact. energy: -0.627 local terms energy: -117.006755 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.054 (S_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: 86 Temperature: 1.050000 Total energy: -275.927854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.927854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.060367 (E_RNA) where: Base-Base interactions energy: -163.573 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.226 local terms energy: -112.261541 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -268.025218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.025218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.933598 (E_RNA) where: Base-Base interactions energy: -142.476 where: short stacking energy: -82.662 Base-Backbone interact. energy: -0.097 local terms energy: -126.360081 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -254.206487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.206487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.376262 (E_RNA) where: Base-Base interactions energy: -150.083 where: short stacking energy: -71.194 Base-Backbone interact. energy: -0.367 local terms energy: -103.926182 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -241.458900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.458900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.684575 (E_RNA) where: Base-Base interactions energy: -143.620 where: short stacking energy: -76.178 Base-Backbone interact. energy: -0.529 local terms energy: -97.535738 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.226 (S_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: 86 Temperature: 1.250000 Total energy: -240.145728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.145728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.198324 (E_RNA) where: Base-Base interactions energy: -143.935 where: short stacking energy: -74.478 Base-Backbone interact. energy: -0.143 local terms energy: -96.119872 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -236.404578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.404578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.421106 (E_RNA) where: Base-Base interactions energy: -134.747 where: short stacking energy: -59.498 Base-Backbone interact. energy: -0.163 local terms energy: -101.511608 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.017 (S_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: 86 Temperature: 1.350000 Total energy: -223.343809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.343809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.743972 (E_RNA) where: Base-Base interactions energy: -123.726 where: short stacking energy: -59.157 Base-Backbone interact. energy: 0.120 local terms energy: -101.137158 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 1.400 (S_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: 87 Temperature: 0.900000 Total energy: -403.051162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.051162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.268473 (E_RNA) where: Base-Base interactions energy: -267.641 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.528 local terms energy: -135.098831 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -327.043210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.043210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.119525 (E_RNA) where: Base-Base interactions energy: -200.846 where: short stacking energy: -99.603 Base-Backbone interact. energy: -0.334 local terms energy: -125.940034 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -303.538243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.538243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.654520 (E_RNA) where: Base-Base interactions energy: -182.048 where: short stacking energy: -98.757 Base-Backbone interact. energy: 1.207 local terms energy: -122.813633 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -285.844795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.844795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.896443 (E_RNA) where: Base-Base interactions energy: -162.587 where: short stacking energy: -96.256 Base-Backbone interact. energy: -0.042 local terms energy: -123.267788 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.052 (S_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: 87 Temperature: 1.100000 Total energy: -280.041234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.041234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.052579 (E_RNA) where: Base-Base interactions energy: -158.183 where: short stacking energy: -77.653 Base-Backbone interact. energy: -0.601 local terms energy: -121.268898 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.011 (S_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: 87 Temperature: 1.150000 Total energy: -259.233823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.233823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.287556 (E_RNA) where: Base-Base interactions energy: -152.233 where: short stacking energy: -74.145 Base-Backbone interact. energy: -0.065 local terms energy: -106.990037 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -258.836177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.836177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.011235 (E_RNA) where: Base-Base interactions energy: -153.498 where: short stacking energy: -79.031 Base-Backbone interact. energy: 1.524 local terms energy: -107.037714 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.175 (S_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: 87 Temperature: 1.250000 Total energy: -250.441425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.441425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.741905 (E_RNA) where: Base-Base interactions energy: -146.967 where: short stacking energy: -74.573 Base-Backbone interact. energy: -0.795 local terms energy: -102.979354 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -234.903166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.903166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.454223 (E_RNA) where: Base-Base interactions energy: -127.143 where: short stacking energy: -67.980 Base-Backbone interact. energy: -0.355 local terms energy: -107.956207 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.551 (S_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: 87 Temperature: 1.350000 Total energy: -228.547125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.547125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.182967 (E_RNA) where: Base-Base interactions energy: -129.426 where: short stacking energy: -59.668 Base-Backbone interact. energy: -0.076 local terms energy: -99.681472 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.636 (S_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: 88 Temperature: 0.900000 Total energy: -404.622631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.622631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.640720 (E_RNA) where: Base-Base interactions energy: -269.984 where: short stacking energy: -124.986 Base-Backbone interact. energy: -0.740 local terms energy: -133.916926 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.018 (S_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: 88 Temperature: 0.950000 Total energy: -324.252421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.252421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.423699 (E_RNA) where: Base-Base interactions energy: -190.257 where: short stacking energy: -91.769 Base-Backbone interact. energy: -1.000 local terms energy: -133.167291 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -298.136361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.136361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.312481 (E_RNA) where: Base-Base interactions energy: -167.847 where: short stacking energy: -97.632 Base-Backbone interact. energy: -2.754 local terms energy: -127.711806 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -283.191599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.191599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.245508 (E_RNA) where: Base-Base interactions energy: -168.308 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.780 local terms energy: -114.157520 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.054 (S_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: -263.117382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.117382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.217053 (E_RNA) where: Base-Base interactions energy: -156.698 where: short stacking energy: -81.856 Base-Backbone interact. energy: -0.324 local terms energy: -106.194240 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.100 (S_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: 88 Temperature: 1.150000 Total energy: -268.029675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.029675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.158063 (E_RNA) where: Base-Base interactions energy: -153.639 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.285 local terms energy: -114.233842 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -236.686120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.686120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.706080 (E_RNA) where: Base-Base interactions energy: -146.042 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.552 local terms energy: -90.112432 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.020 (S_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: 88 Temperature: 1.250000 Total energy: -244.984052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.984052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.035533 (E_RNA) where: Base-Base interactions energy: -141.547 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.445 local terms energy: -103.043503 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.051 (S_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: 88 Temperature: 1.300000 Total energy: -235.686520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.686520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.880867 (E_RNA) where: Base-Base interactions energy: -138.665 where: short stacking energy: -65.508 Base-Backbone interact. energy: 1.139 local terms energy: -98.354600 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -231.486065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.486065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.585002 (E_RNA) where: Base-Base interactions energy: -139.616 where: short stacking energy: -58.790 Base-Backbone interact. energy: 0.103 local terms energy: -92.072025 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.099 (S_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: 89 Temperature: 0.900000 Total energy: -402.312664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.312664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.327557 (E_RNA) where: Base-Base interactions energy: -279.063 where: short stacking energy: -122.269 Base-Backbone interact. energy: -0.006 local terms energy: -123.258659 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.015 (S_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: 89 Temperature: 0.950000 Total energy: -291.398514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.398514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.553054 (E_RNA) where: Base-Base interactions energy: -170.258 where: short stacking energy: -94.193 Base-Backbone interact. energy: -1.029 local terms energy: -120.265816 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.155 (S_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: 89 Temperature: 1.000000 Total energy: -303.616407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.616407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.684311 (E_RNA) where: Base-Base interactions energy: -179.002 where: short stacking energy: -85.730 Base-Backbone interact. energy: -1.734 local terms energy: -122.947589 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -261.253242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.253242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.326569 (E_RNA) where: Base-Base interactions energy: -146.304 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.453 local terms energy: -114.568942 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.073 (S_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: 89 Temperature: 1.100000 Total energy: -268.689816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.689816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.058980 (E_RNA) where: Base-Base interactions energy: -149.946 where: short stacking energy: -82.497 Base-Backbone interact. energy: -0.092 local terms energy: -119.020879 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.369 (S_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: 89 Temperature: 1.150000 Total energy: -283.234690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.234690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.503470 (E_RNA) where: Base-Base interactions energy: -173.500 where: short stacking energy: -98.996 Base-Backbone interact. energy: -0.130 local terms energy: -109.872757 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -241.488167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.488167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.789373 (E_RNA) where: Base-Base interactions energy: -134.728 where: short stacking energy: -65.123 Base-Backbone interact. energy: -0.639 local terms energy: -106.421879 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. 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: -230.228226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.228226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.674535 (E_RNA) where: Base-Base interactions energy: -134.394 where: short stacking energy: -64.590 Base-Backbone interact. energy: -0.847 local terms energy: -95.434307 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -224.102265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.102265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.178522 (E_RNA) where: Base-Base interactions energy: -140.121 where: short stacking energy: -61.923 Base-Backbone interact. energy: -0.331 local terms energy: -83.726192 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -223.188245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.188245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.604728 (E_RNA) where: Base-Base interactions energy: -131.814 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.308 local terms energy: -91.482894 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.416 (S_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: 90 Temperature: 0.900000 Total energy: -396.644420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.644420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.651781 (E_RNA) where: Base-Base interactions energy: -262.978 where: short stacking energy: -121.034 Base-Backbone interact. energy: -0.808 local terms energy: -132.865287 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.007 (S_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: 90 Temperature: 0.950000 Total energy: -309.426375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.426375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.525289 (E_RNA) where: Base-Base interactions energy: -184.078 where: short stacking energy: -108.553 Base-Backbone interact. energy: -0.054 local terms energy: -125.392716 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.099 (S_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: 90 Temperature: 1.000000 Total energy: -286.197166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.197166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.514334 (E_RNA) where: Base-Base interactions energy: -168.944 where: short stacking energy: -96.603 Base-Backbone interact. energy: 0.263 local terms energy: -117.833022 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.317 (S_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: 90 Temperature: 1.050000 Total energy: -282.700166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.700166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.924075 (E_RNA) where: Base-Base interactions energy: -179.256 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.032 local terms energy: -103.635906 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.224 (S_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: 90 Temperature: 1.100000 Total energy: -265.974413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.974413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.112588 (E_RNA) where: Base-Base interactions energy: -158.370 where: short stacking energy: -91.480 Base-Backbone interact. energy: -0.421 local terms energy: -107.321362 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.138 (S_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: 90 Temperature: 1.150000 Total energy: -263.229833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.229833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.654642 (E_RNA) where: Base-Base interactions energy: -157.518 where: short stacking energy: -90.666 Base-Backbone interact. energy: 0.373 local terms energy: -106.509530 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -240.615310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.615310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.826462 (E_RNA) where: Base-Base interactions energy: -143.858 where: short stacking energy: -68.282 Base-Backbone interact. energy: -0.897 local terms energy: -96.071059 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 0.211 (S_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: 90 Temperature: 1.250000 Total energy: -219.523167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.523167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.701711 (E_RNA) where: Base-Base interactions energy: -140.164 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.765 local terms energy: -78.772116 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: 0.109 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -223.629899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.629899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.004581 (E_RNA) where: Base-Base interactions energy: -134.595 where: short stacking energy: -58.381 Base-Backbone interact. energy: -0.218 local terms energy: -89.190807 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -221.166281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.166281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.294113 (E_RNA) where: Base-Base interactions energy: -120.158 where: short stacking energy: -56.260 Base-Backbone interact. energy: 2.141 local terms energy: -103.276695 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.128 (S_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: 91 Temperature: 0.900000 Total energy: -388.205981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.205981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512079 (E_RNA) where: Base-Base interactions energy: -255.981 where: short stacking energy: -108.819 Base-Backbone interact. energy: -0.996 local terms energy: -131.535204 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.306 (S_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: 91 Temperature: 0.950000 Total energy: -317.310613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.310613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.443902 (E_RNA) where: Base-Base interactions energy: -188.004 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.107 local terms energy: -129.332598 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.133 (S_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: 91 Temperature: 1.000000 Total energy: -294.380213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.380213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.516487 (E_RNA) where: Base-Base interactions energy: -172.285 where: short stacking energy: -94.252 Base-Backbone interact. energy: -0.071 local terms energy: -122.161059 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.136 (S_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: 91 Temperature: 1.050000 Total energy: -273.478608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.478608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.583152 (E_RNA) where: Base-Base interactions energy: -168.637 where: short stacking energy: -82.797 Base-Backbone interact. energy: -0.516 local terms energy: -104.429995 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.105 (S_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: 91 Temperature: 1.100000 Total energy: -269.733495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.733495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.758593 (E_RNA) where: Base-Base interactions energy: -154.894 where: short stacking energy: -77.639 Base-Backbone interact. energy: -0.337 local terms energy: -114.527481 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.025 (S_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: 91 Temperature: 1.150000 Total energy: -251.800611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.800611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.912536 (E_RNA) where: Base-Base interactions energy: -154.748 where: short stacking energy: -81.529 Base-Backbone interact. energy: -0.653 local terms energy: -96.511055 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -254.672328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.672328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.072933 (E_RNA) where: Base-Base interactions energy: -146.828 where: short stacking energy: -73.640 Base-Backbone interact. energy: -0.118 local terms energy: -108.127154 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -228.489221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.489221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.499622 (E_RNA) where: Base-Base interactions energy: -132.425 where: short stacking energy: -57.497 Base-Backbone interact. energy: -1.163 local terms energy: -94.911626 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -235.125254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.125254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.134850 (E_RNA) where: Base-Base interactions energy: -147.064 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.350 local terms energy: -87.720793 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -216.206055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.206055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.532440 (E_RNA) where: Base-Base interactions energy: -123.947 where: short stacking energy: -64.565 Base-Backbone interact. energy: -0.220 local terms energy: -92.366213 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 0.326 (S_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: 92 Temperature: 0.900000 Total energy: -388.852897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.852897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.240602 (E_RNA) where: Base-Base interactions energy: -267.946 where: short stacking energy: -110.307 Base-Backbone interact. energy: -1.006 local terms energy: -120.289218 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.388 (S_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: 92 Temperature: 0.950000 Total energy: -307.238908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.238908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.624135 (E_RNA) where: Base-Base interactions energy: -175.026 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.171 local terms energy: -132.426960 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.385 (S_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: 92 Temperature: 1.000000 Total energy: -280.817911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.817911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.204932 (E_RNA) where: Base-Base interactions energy: -160.496 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.062 local terms energy: -120.647310 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.387 (S_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: 92 Temperature: 1.050000 Total energy: -284.569912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.569912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.603614 (E_RNA) where: Base-Base interactions energy: -166.266 where: short stacking energy: -78.796 Base-Backbone interact. energy: -0.141 local terms energy: -118.196776 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.034 (S_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: 92 Temperature: 1.100000 Total energy: -266.035194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.035194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.427019 (E_RNA) where: Base-Base interactions energy: -151.685 where: short stacking energy: -79.921 Base-Backbone interact. energy: 0.523 local terms energy: -115.264352 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.392 (S_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: 92 Temperature: 1.150000 Total energy: -251.666611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.666611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.724282 (E_RNA) where: Base-Base interactions energy: -138.260 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.911 local terms energy: -112.553579 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -250.506745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.506745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.575043 (E_RNA) where: Base-Base interactions energy: -153.673 where: short stacking energy: -73.876 Base-Backbone interact. energy: 0.101 local terms energy: -97.002855 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. 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: -243.769451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.769451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.886902 (E_RNA) where: Base-Base interactions energy: -134.780 where: short stacking energy: -65.148 Base-Backbone interact. energy: -1.423 local terms energy: -107.683952 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -239.275427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.275427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.583695 (E_RNA) where: Base-Base interactions energy: -140.694 where: short stacking energy: -73.384 Base-Backbone interact. energy: 0.354 local terms energy: -99.244014 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -223.254028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.254028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.254028 (E_RNA) where: Base-Base interactions energy: -124.639 where: short stacking energy: -62.721 Base-Backbone interact. energy: -0.832 local terms energy: -97.783229 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -404.293983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.293983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.391577 (E_RNA) where: Base-Base interactions energy: -274.140 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.819 local terms energy: -129.431831 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -296.090233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.090233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.092910 (E_RNA) where: Base-Base interactions energy: -168.385 where: short stacking energy: -94.887 Base-Backbone interact. energy: -0.193 local terms energy: -127.515140 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -280.830819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.830819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.911421 (E_RNA) where: Base-Base interactions energy: -170.826 where: short stacking energy: -94.422 Base-Backbone interact. energy: -0.301 local terms energy: -109.783765 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.081 (S_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: 93 Temperature: 1.050000 Total energy: -292.495048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.495048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.805819 (E_RNA) where: Base-Base interactions energy: -177.529 where: short stacking energy: -86.218 Base-Backbone interact. energy: 0.175 local terms energy: -115.452088 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.311 (S_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: 93 Temperature: 1.100000 Total energy: -265.726887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.726887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.355474 (E_RNA) where: Base-Base interactions energy: -155.907 where: short stacking energy: -86.691 Base-Backbone interact. energy: -0.160 local terms energy: -110.288449 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -254.246609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.246609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.696879 (E_RNA) where: Base-Base interactions energy: -149.262 where: short stacking energy: -76.057 Base-Backbone interact. energy: -0.661 local terms energy: -104.773220 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.450 (S_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: 93 Temperature: 1.200000 Total energy: -240.048917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.048917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.181296 (E_RNA) where: Base-Base interactions energy: -146.655 where: short stacking energy: -67.543 Base-Backbone interact. energy: -0.471 local terms energy: -93.055566 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.132 (S_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: 93 Temperature: 1.250000 Total energy: -248.098815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.098815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.305822 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.247 local terms energy: -116.860509 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.207 (S_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: 93 Temperature: 1.300000 Total energy: -222.435128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.435128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.785021 (E_RNA) where: Base-Base interactions energy: -129.480 where: short stacking energy: -54.151 Base-Backbone interact. energy: -0.481 local terms energy: -92.824275 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -231.402680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.402680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.662412 (E_RNA) where: Base-Base interactions energy: -132.523 where: short stacking energy: -62.979 Base-Backbone interact. energy: -0.370 local terms energy: -98.768813 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.260 (S_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: 94 Temperature: 0.900000 Total energy: -395.889342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.889342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.894632 (E_RNA) where: Base-Base interactions energy: -263.845 where: short stacking energy: -118.021 Base-Backbone interact. energy: -1.089 local terms energy: -130.960707 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -303.379064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.379064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.395698 (E_RNA) where: Base-Base interactions energy: -180.380 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.065 local terms energy: -122.949939 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.017 (S_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: 94 Temperature: 1.000000 Total energy: -277.596156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.596156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.620370 (E_RNA) where: Base-Base interactions energy: -168.599 where: short stacking energy: -74.540 Base-Backbone interact. energy: -0.282 local terms energy: -108.738692 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -267.395026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.395026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.463525 (E_RNA) where: Base-Base interactions energy: -155.006 where: short stacking energy: -81.552 Base-Backbone interact. energy: -0.211 local terms energy: -112.246216 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.068 (S_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: 94 Temperature: 1.100000 Total energy: -258.385713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.385713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.502366 (E_RNA) where: Base-Base interactions energy: -152.878 where: short stacking energy: -71.604 Base-Backbone interact. energy: 0.395 local terms energy: -106.020012 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.117 (S_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: 94 Temperature: 1.150000 Total energy: -257.112736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.112736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.398515 (E_RNA) where: Base-Base interactions energy: -145.433 where: short stacking energy: -77.125 Base-Backbone interact. energy: -0.439 local terms energy: -111.526935 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.286 (S_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: 94 Temperature: 1.200000 Total energy: -245.523641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.523641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.006170 (E_RNA) where: Base-Base interactions energy: -135.403 where: short stacking energy: -72.457 Base-Backbone interact. energy: -0.325 local terms energy: -110.278280 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.483 (S_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: 94 Temperature: 1.250000 Total energy: -236.962185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.962185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.038804 (E_RNA) where: Base-Base interactions energy: -140.720 where: short stacking energy: -65.766 Base-Backbone interact. energy: -0.186 local terms energy: -96.132829 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -236.955407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.955407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.055158 (E_RNA) where: Base-Base interactions energy: -146.250 where: short stacking energy: -67.849 Base-Backbone interact. energy: -0.141 local terms energy: -90.664755 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.100 (S_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: 94 Temperature: 1.350000 Total energy: -214.428047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.428047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.757401 (E_RNA) where: Base-Base interactions energy: -122.743 where: short stacking energy: -56.821 Base-Backbone interact. energy: -0.426 local terms energy: -91.588142 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.329 (S_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: 95 Temperature: 0.900000 Total energy: -399.487955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.487955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.528206 (E_RNA) where: Base-Base interactions energy: -266.709 where: short stacking energy: -116.010 Base-Backbone interact. energy: 0.578 local terms energy: -133.396550 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.040 (S_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: 95 Temperature: 0.950000 Total energy: -295.981536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.981536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.103845 (E_RNA) where: Base-Base interactions energy: -174.296 where: short stacking energy: -84.263 Base-Backbone interact. energy: -1.048 local terms energy: -120.759566 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.122 (S_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: 95 Temperature: 1.000000 Total energy: -302.988438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.988438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.033905 (E_RNA) where: Base-Base interactions energy: -173.130 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.463 local terms energy: -129.440482 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -274.893788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.893788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.440026 (E_RNA) where: Base-Base interactions energy: -152.579 where: short stacking energy: -81.607 Base-Backbone interact. energy: 0.058 local terms energy: -122.918509 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.546 (S_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: 95 Temperature: 1.100000 Total energy: -262.608754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.608754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.785142 (E_RNA) where: Base-Base interactions energy: -148.957 where: short stacking energy: -74.941 Base-Backbone interact. energy: -0.591 local terms energy: -113.237571 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.176 (S_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: 95 Temperature: 1.150000 Total energy: -253.109217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.109217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.702882 (E_RNA) where: Base-Base interactions energy: -146.880 where: short stacking energy: -71.833 Base-Backbone interact. energy: 0.383 local terms energy: -107.206558 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -248.500628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.500628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.863241 (E_RNA) where: Base-Base interactions energy: -142.571 where: short stacking energy: -82.998 Base-Backbone interact. energy: -0.015 local terms energy: -106.277777 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.363 (S_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: 95 Temperature: 1.250000 Total energy: -235.014581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.014581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.183272 (E_RNA) where: Base-Base interactions energy: -137.470 where: short stacking energy: -69.882 Base-Backbone interact. energy: -0.786 local terms energy: -96.927100 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -15.344 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -223.694614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.694614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.673115 (E_RNA) where: Base-Base interactions energy: -141.176 where: short stacking energy: -63.719 Base-Backbone interact. energy: -0.311 local terms energy: -83.186183 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.979 (S_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: 95 Temperature: 1.350000 Total energy: -212.843396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.843396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.028877 (E_RNA) where: Base-Base interactions energy: -126.933 where: short stacking energy: -53.329 Base-Backbone interact. energy: 0.148 local terms energy: -86.244619 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.185 (S_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: 96 Temperature: 0.900000 Total energy: -404.896112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.896112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.920976 (E_RNA) where: Base-Base interactions energy: -266.742 where: short stacking energy: -107.979 Base-Backbone interact. energy: 1.068 local terms energy: -139.247902 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -309.762362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.762362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.876870 (E_RNA) where: Base-Base interactions energy: -193.458 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.528 local terms energy: -115.890648 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -284.861925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.861925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.948883 (E_RNA) where: Base-Base interactions energy: -171.267 where: short stacking energy: -92.540 Base-Backbone interact. energy: -1.412 local terms energy: -112.270219 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -276.424850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.424850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.909248 (E_RNA) where: Base-Base interactions energy: -162.508 where: short stacking energy: -92.504 Base-Backbone interact. energy: -0.390 local terms energy: -114.011980 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.484 (S_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: 96 Temperature: 1.100000 Total energy: -279.829565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.829565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.885168 (E_RNA) where: Base-Base interactions energy: -165.216 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.202 local terms energy: -114.466692 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -257.351604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.351604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.521226 (E_RNA) where: Base-Base interactions energy: -153.522 where: short stacking energy: -74.149 Base-Backbone interact. energy: -0.536 local terms energy: -103.463163 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -255.446446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.446446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.977630 (E_RNA) where: Base-Base interactions energy: -155.955 where: short stacking energy: -75.851 Base-Backbone interact. energy: -0.997 local terms energy: -99.025706 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.531 (S_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: 96 Temperature: 1.250000 Total energy: -226.096632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.096632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.206935 (E_RNA) where: Base-Base interactions energy: -124.792 where: short stacking energy: -54.603 Base-Backbone interact. energy: -1.064 local terms energy: -100.351201 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.110 (S_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: 96 Temperature: 1.300000 Total energy: -231.099458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.099458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.723640 (E_RNA) where: Base-Base interactions energy: -123.935 where: short stacking energy: -61.110 Base-Backbone interact. energy: -1.148 local terms energy: -106.641028 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -217.834005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.834005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.121231 (E_RNA) where: Base-Base interactions energy: -119.341 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.328 local terms energy: -98.452177 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.287 (S_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: 97 Temperature: 0.900000 Total energy: -399.833627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.833627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.992813 (E_RNA) where: Base-Base interactions energy: -259.825 where: short stacking energy: -119.252 Base-Backbone interact. energy: -0.481 local terms energy: -139.686567 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -297.301182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.301182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.494674 (E_RNA) where: Base-Base interactions energy: -171.805 where: short stacking energy: -95.385 Base-Backbone interact. energy: -0.258 local terms energy: -125.431934 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.193 (S_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: 97 Temperature: 1.000000 Total energy: -292.139490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.139490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.245742 (E_RNA) where: Base-Base interactions energy: -172.341 where: short stacking energy: -91.139 Base-Backbone interact. energy: -0.208 local terms energy: -119.696166 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.106 (S_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: 97 Temperature: 1.050000 Total energy: -269.178212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.178212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.219652 (E_RNA) where: Base-Base interactions energy: -158.836 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.230 local terms energy: -110.154542 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.041 (S_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: 97 Temperature: 1.100000 Total energy: -262.005877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.005877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.284445 (E_RNA) where: Base-Base interactions energy: -148.157 where: short stacking energy: -70.827 Base-Backbone interact. energy: 0.481 local terms energy: -114.608858 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.279 (S_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: 97 Temperature: 1.150000 Total energy: -265.058290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.058290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.135628 (E_RNA) where: Base-Base interactions energy: -158.684 where: short stacking energy: -75.503 Base-Backbone interact. energy: -0.320 local terms energy: -106.131624 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -237.043826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.043826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.164008 (E_RNA) where: Base-Base interactions energy: -139.404 where: short stacking energy: -63.919 Base-Backbone interact. energy: -0.128 local terms energy: -97.632599 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.120 (S_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: 97 Temperature: 1.250000 Total energy: -232.337541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.337541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.337541 (E_RNA) where: Base-Base interactions energy: -136.614 where: short stacking energy: -66.334 Base-Backbone interact. energy: -0.616 local terms energy: -95.107550 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -15.424 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -234.626179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.626179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.752259 (E_RNA) where: Base-Base interactions energy: -128.448 where: short stacking energy: -54.000 Base-Backbone interact. energy: -1.608 local terms energy: -104.696250 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -222.343066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.343066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.471698 (E_RNA) where: Base-Base interactions energy: -139.084 where: short stacking energy: -56.772 Base-Backbone interact. energy: 0.631 local terms energy: -84.018667 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.129 (S_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: 98 Temperature: 0.900000 Total energy: -409.227462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.227462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.276027 (E_RNA) where: Base-Base interactions energy: -272.852 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.801 local terms energy: -135.622536 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -312.311127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.311127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.312327 (E_RNA) where: Base-Base interactions energy: -187.124 where: short stacking energy: -99.153 Base-Backbone interact. energy: -0.317 local terms energy: -124.872048 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. 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: -305.749806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.749806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.079450 (E_RNA) where: Base-Base interactions energy: -180.281 where: short stacking energy: -109.109 Base-Backbone interact. energy: -1.026 local terms energy: -124.772009 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.330 (S_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: 98 Temperature: 1.050000 Total energy: -266.539679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.539679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.674862 (E_RNA) where: Base-Base interactions energy: -166.824 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.337 local terms energy: -99.513582 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.135 (S_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: 98 Temperature: 1.100000 Total energy: -264.497461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.497461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.541251 (E_RNA) where: Base-Base interactions energy: -149.754 where: short stacking energy: -75.167 Base-Backbone interact. energy: -0.461 local terms energy: -114.325653 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.044 (S_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: 98 Temperature: 1.150000 Total energy: -246.064468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.064468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.202784 (E_RNA) where: Base-Base interactions energy: -147.917 where: short stacking energy: -61.283 Base-Backbone interact. energy: -0.353 local terms energy: -97.933009 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.138 (S_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: -237.734800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.734800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.142927 (E_RNA) where: Base-Base interactions energy: -138.937 where: short stacking energy: -70.063 Base-Backbone interact. energy: -0.267 local terms energy: -98.939621 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -242.023019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.023019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.762271 (E_RNA) where: Base-Base interactions energy: -127.691 where: short stacking energy: -63.969 Base-Backbone interact. energy: -0.092 local terms energy: -114.979212 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -229.314444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.314444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.415930 (E_RNA) where: Base-Base interactions energy: -136.863 where: short stacking energy: -56.798 Base-Backbone interact. energy: -1.118 local terms energy: -91.434421 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.101 (S_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: 98 Temperature: 1.350000 Total energy: -216.734332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.734332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838875 (E_RNA) where: Base-Base interactions energy: -132.065 where: short stacking energy: -53.027 Base-Backbone interact. energy: -0.777 local terms energy: -83.996835 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.105 (S_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: 99 Temperature: 0.900000 Total energy: -391.885886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.885886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.901166 (E_RNA) where: Base-Base interactions energy: -267.241 where: short stacking energy: -122.031 Base-Backbone interact. energy: 1.797 local terms energy: -126.457371 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.015 (S_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: 99 Temperature: 0.950000 Total energy: -306.660168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.660168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.268673 (E_RNA) where: Base-Base interactions energy: -180.377 where: short stacking energy: -93.088 Base-Backbone interact. energy: -0.951 local terms energy: -125.939955 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. 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: -313.721256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.721256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.040530 (E_RNA) where: Base-Base interactions energy: -186.085 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.121 local terms energy: -127.834073 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.319 (S_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: 99 Temperature: 1.050000 Total energy: -278.635059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.635059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.647071 (E_RNA) where: Base-Base interactions energy: -164.540 where: short stacking energy: -97.169 Base-Backbone interact. energy: -0.614 local terms energy: -113.492122 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.012 (S_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: 99 Temperature: 1.100000 Total energy: -266.752697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.752697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.855977 (E_RNA) where: Base-Base interactions energy: -156.775 where: short stacking energy: -71.696 Base-Backbone interact. energy: -0.248 local terms energy: -109.833113 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.103 (S_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: -250.672444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.672444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.758296 (E_RNA) where: Base-Base interactions energy: -149.254 where: short stacking energy: -73.443 Base-Backbone interact. energy: -0.310 local terms energy: -101.194201 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -244.446582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.446582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.674764 (E_RNA) where: Base-Base interactions energy: -139.726 where: short stacking energy: -67.522 Base-Backbone interact. energy: 1.363 local terms energy: -106.311710 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.228 (S_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: 99 Temperature: 1.250000 Total energy: -231.489061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.489061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.649039 (E_RNA) where: Base-Base interactions energy: -126.036 where: short stacking energy: -52.320 Base-Backbone interact. energy: -0.128 local terms energy: -105.484604 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -234.430727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.430727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.488254 (E_RNA) where: Base-Base interactions energy: -131.024 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.663 local terms energy: -102.800849 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.058 (S_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: 99 Temperature: 1.350000 Total energy: -222.781500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.781500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.901645 (E_RNA) where: Base-Base interactions energy: -132.761 where: short stacking energy: -71.104 Base-Backbone interact. energy: 0.425 local terms energy: -90.564784 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.120 (S_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: 100 Temperature: 0.900000 Total energy: -402.611716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.611716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.647634 (E_RNA) where: Base-Base interactions energy: -273.776 where: short stacking energy: -128.926 Base-Backbone interact. energy: -0.669 local terms energy: -128.202779 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.036 (S_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: 100 Temperature: 0.950000 Total energy: -325.829884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.829884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.845023 (E_RNA) where: Base-Base interactions energy: -214.133 where: short stacking energy: -102.868 Base-Backbone interact. energy: -1.099 local terms energy: -110.612722 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. 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: -303.635060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.635060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.773556 (E_RNA) where: Base-Base interactions energy: -176.463 where: short stacking energy: -88.750 Base-Backbone interact. energy: -0.886 local terms energy: -126.424629 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.138 (S_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: 100 Temperature: 1.050000 Total energy: -274.397273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.397273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.475669 (E_RNA) where: Base-Base interactions energy: -163.657 where: short stacking energy: -82.647 Base-Backbone interact. energy: -0.242 local terms energy: -110.577346 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.078 (S_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: 100 Temperature: 1.100000 Total energy: -293.440269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.440269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.537328 (E_RNA) where: Base-Base interactions energy: -179.817 where: short stacking energy: -98.181 Base-Backbone interact. energy: -0.067 local terms energy: -113.653147 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.097 (S_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: -253.009859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.009859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.224144 (E_RNA) where: Base-Base interactions energy: -156.066 where: short stacking energy: -76.565 Base-Backbone interact. energy: -0.193 local terms energy: -96.965172 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -237.647469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.647469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.800910 (E_RNA) where: Base-Base interactions energy: -136.830 where: short stacking energy: -59.892 Base-Backbone interact. energy: 0.056 local terms energy: -101.026831 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -231.312591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.312591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.442788 (E_RNA) where: Base-Base interactions energy: -145.634 where: short stacking energy: -70.161 Base-Backbone interact. energy: -0.192 local terms energy: -85.617224 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.130 (S_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: 100 Temperature: 1.300000 Total energy: -233.808445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.808445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.829520 (E_RNA) where: Base-Base interactions energy: -130.457 where: short stacking energy: -59.870 Base-Backbone interact. energy: -2.711 local terms energy: -100.661830 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. 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: -229.252860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.252860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.170385 (E_RNA) where: Base-Base interactions energy: -140.831 where: short stacking energy: -67.520 Base-Backbone interact. energy: 0.350 local terms energy: -89.689427 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.918 (S_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: 101 Temperature: 0.900000 Total energy: -411.670856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.670856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.683447 (E_RNA) where: Base-Base interactions energy: -281.800 where: short stacking energy: -122.247 Base-Backbone interact. energy: -0.656 local terms energy: -129.227179 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -287.736717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.736717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.289342 (E_RNA) where: Base-Base interactions energy: -172.859 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.184 local terms energy: -115.246720 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -296.733074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.733074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.782791 (E_RNA) where: Base-Base interactions energy: -185.413 where: short stacking energy: -97.746 Base-Backbone interact. energy: -0.592 local terms energy: -110.777920 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.050 (S_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: 101 Temperature: 1.050000 Total energy: -297.423915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.423915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.569095 (E_RNA) where: Base-Base interactions energy: -182.179 where: short stacking energy: -90.446 Base-Backbone interact. energy: -0.464 local terms energy: -114.925627 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.145 (S_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: 101 Temperature: 1.100000 Total energy: -271.238102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.238102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.240515 (E_RNA) where: Base-Base interactions energy: -164.120 where: short stacking energy: -89.621 Base-Backbone interact. energy: -0.332 local terms energy: -106.788434 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -240.926684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.926684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.288760 (E_RNA) where: Base-Base interactions energy: -127.965 where: short stacking energy: -74.152 Base-Backbone interact. energy: -0.385 local terms energy: -112.939051 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.362 (S_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: 101 Temperature: 1.200000 Total energy: -241.609397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.609397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.085714 (E_RNA) where: Base-Base interactions energy: -143.573 where: short stacking energy: -63.535 Base-Backbone interact. energy: 2.086 local terms energy: -100.598934 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -233.694140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.694140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.862647 (E_RNA) where: Base-Base interactions energy: -134.504 where: short stacking energy: -64.696 Base-Backbone interact. energy: 0.747 local terms energy: -100.105785 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.169 (S_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: 101 Temperature: 1.300000 Total energy: -229.849791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.849791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.075151 (E_RNA) where: Base-Base interactions energy: -140.097 where: short stacking energy: -62.030 Base-Backbone interact. energy: -1.277 local terms energy: -88.701222 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. 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: -232.000350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.000350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.190308 (E_RNA) where: Base-Base interactions energy: -146.263 where: short stacking energy: -74.227 Base-Backbone interact. energy: -0.840 local terms energy: -85.086695 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.190 (S_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: 102 Temperature: 0.900000 Total energy: -384.348611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.348611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.839044 (E_RNA) where: Base-Base interactions energy: -248.758 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.900 local terms energy: -135.181480 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -295.790507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.790507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.829623 (E_RNA) where: Base-Base interactions energy: -177.701 where: short stacking energy: -93.620 Base-Backbone interact. energy: -1.121 local terms energy: -117.006892 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -284.171287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.171287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.267677 (E_RNA) where: Base-Base interactions energy: -173.885 where: short stacking energy: -83.288 Base-Backbone interact. energy: -1.133 local terms energy: -109.248933 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.096 (S_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: 102 Temperature: 1.050000 Total energy: -281.814466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.814466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.814466 (E_RNA) where: Base-Base interactions energy: -177.458 where: short stacking energy: -93.003 Base-Backbone interact. energy: -0.748 local terms energy: -103.608328 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -272.566835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.566835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.844373 (E_RNA) where: Base-Base interactions energy: -161.137 where: short stacking energy: -79.418 Base-Backbone interact. energy: -0.662 local terms energy: -111.046079 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.278 (S_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: 102 Temperature: 1.150000 Total energy: -272.585016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.585016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.585016 (E_RNA) where: Base-Base interactions energy: -157.659 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.675 local terms energy: -114.251042 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -239.820066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.820066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.906122 (E_RNA) where: Base-Base interactions energy: -129.174 where: short stacking energy: -68.046 Base-Backbone interact. energy: 0.015 local terms energy: -110.746679 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -238.957994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.957994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.195550 (E_RNA) where: Base-Base interactions energy: -141.678 where: short stacking energy: -63.748 Base-Backbone interact. energy: -0.147 local terms energy: -97.371141 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -227.539724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.539724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.807459 (E_RNA) where: Base-Base interactions energy: -144.467 where: short stacking energy: -61.975 Base-Backbone interact. energy: 1.175 local terms energy: -84.515534 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.268 (S_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: 102 Temperature: 1.350000 Total energy: -213.635016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.635016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.823260 (E_RNA) where: Base-Base interactions energy: -121.943 where: short stacking energy: -60.530 Base-Backbone interact. energy: 0.072 local terms energy: -91.952399 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.188 (S_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: 103 Temperature: 0.900000 Total energy: -401.261608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.261608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.440238 (E_RNA) where: Base-Base interactions energy: -274.237 where: short stacking energy: -127.128 Base-Backbone interact. energy: -0.834 local terms energy: -126.369461 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -298.719317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.719317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.777249 (E_RNA) where: Base-Base interactions energy: -183.700 where: short stacking energy: -94.152 Base-Backbone interact. energy: -0.353 local terms energy: -114.724820 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -271.852812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.852812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.140151 (E_RNA) where: Base-Base interactions energy: -167.400 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.761 local terms energy: -103.978445 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.287 (S_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: 103 Temperature: 1.050000 Total energy: -279.189797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.189797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.862847 (E_RNA) where: Base-Base interactions energy: -153.332 where: short stacking energy: -82.295 Base-Backbone interact. energy: -0.529 local terms energy: -126.001511 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -271.192248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.192248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.346487 (E_RNA) where: Base-Base interactions energy: -171.951 where: short stacking energy: -88.077 Base-Backbone interact. energy: -1.512 local terms energy: -97.883745 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -0.195 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.154 (S_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: -250.602035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.602035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.637975 (E_RNA) where: Base-Base interactions energy: -152.905 where: short stacking energy: -60.329 Base-Backbone interact. energy: -0.452 local terms energy: -97.281066 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -242.969102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.969102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.050395 (E_RNA) where: Base-Base interactions energy: -140.629 where: short stacking energy: -62.035 Base-Backbone interact. energy: -1.292 local terms energy: -101.129206 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -222.494294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.494294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.801208 (E_RNA) where: Base-Base interactions energy: -145.892 where: short stacking energy: -61.397 Base-Backbone interact. energy: 0.388 local terms energy: -77.296993 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: 3.191 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -231.002970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.002970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.391836 (E_RNA) where: Base-Base interactions energy: -132.024 where: short stacking energy: -66.314 Base-Backbone interact. energy: -0.743 local terms energy: -98.624970 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.389 (S_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: 103 Temperature: 1.350000 Total energy: -211.657621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.657621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.930086 (E_RNA) where: Base-Base interactions energy: -120.514 where: short stacking energy: -56.396 Base-Backbone interact. energy: 1.656 local terms energy: -93.072237 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.272 (S_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: 104 Temperature: 0.900000 Total energy: -395.480444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.480444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.619246 (E_RNA) where: Base-Base interactions energy: -267.554 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.606 local terms energy: -127.459037 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -301.255461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.255461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.299820 (E_RNA) where: Base-Base interactions energy: -171.865 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.179 local terms energy: -129.255791 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -303.357689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.357689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.511102 (E_RNA) where: Base-Base interactions energy: -185.134 where: short stacking energy: -81.639 Base-Backbone interact. energy: -0.531 local terms energy: -117.845813 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.153 (S_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: 104 Temperature: 1.050000 Total energy: -273.490356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.490356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.450992 (E_RNA) where: Base-Base interactions energy: -170.218 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.435 local terms energy: -103.797795 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -273.519330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.519330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.847265 (E_RNA) where: Base-Base interactions energy: -160.221 where: short stacking energy: -82.648 Base-Backbone interact. energy: -0.514 local terms energy: -113.112678 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.328 (S_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: -257.021223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.021223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.067323 (E_RNA) where: Base-Base interactions energy: -156.152 where: short stacking energy: -81.174 Base-Backbone interact. energy: -0.924 local terms energy: -99.991033 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.046 (S_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: -260.823012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.823012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.857175 (E_RNA) where: Base-Base interactions energy: -147.895 where: short stacking energy: -79.788 Base-Backbone interact. energy: -1.136 local terms energy: -111.826102 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -227.306284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.306284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.903462 (E_RNA) where: Base-Base interactions energy: -148.850 where: short stacking energy: -73.730 Base-Backbone interact. energy: -0.241 local terms energy: -78.812504 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.597 (S_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: 104 Temperature: 1.300000 Total energy: -245.630661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.630661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.974111 (E_RNA) where: Base-Base interactions energy: -140.856 where: short stacking energy: -61.974 Base-Backbone interact. energy: 1.200 local terms energy: -106.318221 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -220.102498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.102498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.117304 (E_RNA) where: Base-Base interactions energy: -136.292 where: short stacking energy: -54.722 Base-Backbone interact. energy: -1.489 local terms energy: -82.336203 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.015 (S_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: 105 Temperature: 0.900000 Total energy: -389.137681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.137681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.496545 (E_RNA) where: Base-Base interactions energy: -257.942 where: short stacking energy: -106.224 Base-Backbone interact. energy: -0.718 local terms energy: -130.836852 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.359 (S_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: 105 Temperature: 0.950000 Total energy: -291.734939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.734939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.765878 (E_RNA) where: Base-Base interactions energy: -173.683 where: short stacking energy: -83.010 Base-Backbone interact. energy: 0.443 local terms energy: -118.525840 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. 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: -312.147905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.147905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.248800 (E_RNA) where: Base-Base interactions energy: -192.484 where: short stacking energy: -106.132 Base-Backbone interact. energy: -0.166 local terms energy: -119.599036 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.101 (S_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: 105 Temperature: 1.050000 Total energy: -283.766285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.766285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.799735 (E_RNA) where: Base-Base interactions energy: -167.302 where: short stacking energy: -76.110 Base-Backbone interact. energy: -1.092 local terms energy: -115.405791 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -267.618876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.618876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.671397 (E_RNA) where: Base-Base interactions energy: -156.127 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.393 local terms energy: -111.151534 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.053 (S_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: 105 Temperature: 1.150000 Total energy: -246.467122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.467122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.528473 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.661 local terms energy: -100.589488 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.061 (S_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: 105 Temperature: 1.200000 Total energy: -246.256033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.256033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.309052 (E_RNA) where: Base-Base interactions energy: -156.565 where: short stacking energy: -73.611 Base-Backbone interact. energy: -0.755 local terms energy: -88.988855 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -240.021238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.021238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.381717 (E_RNA) where: Base-Base interactions energy: -137.043 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.211 local terms energy: -103.127783 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -14.854 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -211.845619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.845619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.340038 (E_RNA) where: Base-Base interactions energy: -116.085 where: short stacking energy: -56.593 Base-Backbone interact. energy: -0.492 local terms energy: -95.762327 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -228.609637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.609637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.911331 (E_RNA) where: Base-Base interactions energy: -118.690 where: short stacking energy: -52.074 Base-Backbone interact. energy: -0.256 local terms energy: -109.964946 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.302 (S_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: 106 Temperature: 0.900000 Total energy: -388.725418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.725418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.870140 (E_RNA) where: Base-Base interactions energy: -256.001 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.358 local terms energy: -132.510811 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.145 (S_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: 106 Temperature: 0.950000 Total energy: -329.077962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.077962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.243472 (E_RNA) where: Base-Base interactions energy: -198.054 where: short stacking energy: -106.385 Base-Backbone interact. energy: -1.428 local terms energy: -129.761621 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. 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: -308.869687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.869687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.111135 (E_RNA) where: Base-Base interactions energy: -191.021 where: short stacking energy: -91.124 Base-Backbone interact. energy: -0.170 local terms energy: -117.920885 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.241 (S_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: 106 Temperature: 1.050000 Total energy: -275.243236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.243236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.454463 (E_RNA) where: Base-Base interactions energy: -161.202 where: short stacking energy: -77.559 Base-Backbone interact. energy: -0.127 local terms energy: -114.125449 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.211 (S_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: 106 Temperature: 1.100000 Total energy: -255.152463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.152463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.341461 (E_RNA) where: Base-Base interactions energy: -160.148 where: short stacking energy: -85.042 Base-Backbone interact. energy: -0.636 local terms energy: -94.557384 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -261.416375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.416375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.640529 (E_RNA) where: Base-Base interactions energy: -147.817 where: short stacking energy: -71.783 Base-Backbone interact. energy: 0.505 local terms energy: -114.328338 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -243.324009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.324009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.669907 (E_RNA) where: Base-Base interactions energy: -138.557 where: short stacking energy: -64.935 Base-Backbone interact. energy: -0.251 local terms energy: -104.861397 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 0.346 (S_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: 106 Temperature: 1.250000 Total energy: -248.681417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.681417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.851778 (E_RNA) where: Base-Base interactions energy: -150.915 where: short stacking energy: -70.205 Base-Backbone interact. energy: 1.230 local terms energy: -99.167104 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -223.964856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.964856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.387180 (E_RNA) where: Base-Base interactions energy: -128.672 where: short stacking energy: -66.642 Base-Backbone interact. energy: -0.256 local terms energy: -95.458313 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -229.795734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.795734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.939363 (E_RNA) where: Base-Base interactions energy: -154.948 where: short stacking energy: -66.245 Base-Backbone interact. energy: 2.440 local terms energy: -77.431055 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.144 (S_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: 107 Temperature: 0.900000 Total energy: -392.115036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.115036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.215635 (E_RNA) where: Base-Base interactions energy: -260.845 where: short stacking energy: -118.920 Base-Backbone interact. energy: -0.493 local terms energy: -130.877804 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -350.273895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.273895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.453923 (E_RNA) where: Base-Base interactions energy: -219.885 where: short stacking energy: -122.290 Base-Backbone interact. energy: 0.601 local terms energy: -131.170097 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -308.442495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.442495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.509399 (E_RNA) where: Base-Base interactions energy: -189.975 where: short stacking energy: -96.858 Base-Backbone interact. energy: -0.876 local terms energy: -117.657880 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.067 (S_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: 107 Temperature: 1.050000 Total energy: -274.281459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.281459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.355248 (E_RNA) where: Base-Base interactions energy: -167.670 where: short stacking energy: -84.448 Base-Backbone interact. energy: -0.163 local terms energy: -106.522048 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.074 (S_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: 107 Temperature: 1.100000 Total energy: -271.078493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.078493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.099334 (E_RNA) where: Base-Base interactions energy: -171.945 where: short stacking energy: -88.151 Base-Backbone interact. energy: -0.520 local terms energy: -98.633749 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -262.618509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.618509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.827999 (E_RNA) where: Base-Base interactions energy: -156.362 where: short stacking energy: -85.652 Base-Backbone interact. energy: -0.044 local terms energy: -106.422165 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -252.635659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.635659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.763537 (E_RNA) where: Base-Base interactions energy: -151.006 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.107 local terms energy: -101.650053 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -241.465556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.465556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.703205 (E_RNA) where: Base-Base interactions energy: -142.314 where: short stacking energy: -65.556 Base-Backbone interact. energy: -0.097 local terms energy: -99.292259 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -223.344083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.344083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.389773 (E_RNA) where: Base-Base interactions energy: -128.546 where: short stacking energy: -52.848 Base-Backbone interact. energy: -0.325 local terms energy: -94.519148 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -222.394346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.394346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.400775 (E_RNA) where: Base-Base interactions energy: -122.110 where: short stacking energy: -55.843 Base-Backbone interact. energy: -0.298 local terms energy: -99.992515 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.006 (S_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: 108 Temperature: 0.900000 Total energy: -380.689014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.689014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.734680 (E_RNA) where: Base-Base interactions energy: -244.816 where: short stacking energy: -99.587 Base-Backbone interact. energy: -0.537 local terms energy: -135.382230 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -345.840556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.840556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.491960 (E_RNA) where: Base-Base interactions energy: -214.484 where: short stacking energy: -109.723 Base-Backbone interact. energy: 1.410 local terms energy: -133.418043 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.651 (S_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: 108 Temperature: 1.000000 Total energy: -273.810282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.810282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.965473 (E_RNA) where: Base-Base interactions energy: -157.266 where: short stacking energy: -79.936 Base-Backbone interact. energy: -0.091 local terms energy: -116.607847 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -312.785402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.785402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.785402 (E_RNA) where: Base-Base interactions energy: -202.485 where: short stacking energy: -90.034 Base-Backbone interact. energy: -1.073 local terms energy: -109.226538 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -16.511 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -295.803486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.803486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.730039 (E_RNA) where: Base-Base interactions energy: -172.448 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.803 local terms energy: -123.478518 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -253.236068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.236068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.401541 (E_RNA) where: Base-Base interactions energy: -152.316 where: short stacking energy: -76.078 Base-Backbone interact. energy: -0.370 local terms energy: -100.716027 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -231.517836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.517836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.042355 (E_RNA) where: Base-Base interactions energy: -134.502 where: short stacking energy: -77.237 Base-Backbone interact. energy: -0.330 local terms energy: -97.210002 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -227.616669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.616669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.876376 (E_RNA) where: Base-Base interactions energy: -107.898 where: short stacking energy: -53.255 Base-Backbone interact. energy: -0.406 local terms energy: -119.572402 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -225.633886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.633886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.077355 (E_RNA) where: Base-Base interactions energy: -130.264 where: short stacking energy: -64.721 Base-Backbone interact. energy: 1.031 local terms energy: -96.843850 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -208.995250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.995250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.082097 (E_RNA) where: Base-Base interactions energy: -117.823 where: short stacking energy: -54.333 Base-Backbone interact. energy: 1.797 local terms energy: -93.055565 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.087 (S_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: 109 Temperature: 0.900000 Total energy: -384.612807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.612807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.922347 (E_RNA) where: Base-Base interactions energy: -251.032 where: short stacking energy: -109.300 Base-Backbone interact. energy: -0.394 local terms energy: -133.496200 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -336.295123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.295123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.135661 (E_RNA) where: Base-Base interactions energy: -204.418 where: short stacking energy: -108.090 Base-Backbone interact. energy: -0.519 local terms energy: -132.199298 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.841 (S_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: 109 Temperature: 1.000000 Total energy: -282.670367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.670367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.683382 (E_RNA) where: Base-Base interactions energy: -162.585 where: short stacking energy: -78.145 Base-Backbone interact. energy: -0.665 local terms energy: -119.433311 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -307.803295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.803295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.041790 (E_RNA) where: Base-Base interactions energy: -185.343 where: short stacking energy: -100.773 Base-Backbone interact. energy: -0.056 local terms energy: -122.643233 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.238 (S_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: 109 Temperature: 1.100000 Total energy: -288.778600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.778600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.945841 (E_RNA) where: Base-Base interactions energy: -166.515 where: short stacking energy: -88.257 Base-Backbone interact. energy: -0.733 local terms energy: -121.697825 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.167 (S_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: -252.558063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.558063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.598024 (E_RNA) where: Base-Base interactions energy: -142.246 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.384 local terms energy: -109.967245 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -239.274577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.274577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.641133 (E_RNA) where: Base-Base interactions energy: -140.476 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.228 local terms energy: -98.936521 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -230.812880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.812880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.337286 (E_RNA) where: Base-Base interactions energy: -138.982 where: short stacking energy: -71.712 Base-Backbone interact. energy: -0.299 local terms energy: -92.055698 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.524 (S_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: 109 Temperature: 1.300000 Total energy: -230.422974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.422974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.694545 (E_RNA) where: Base-Base interactions energy: -119.376 where: short stacking energy: -55.659 Base-Backbone interact. energy: -0.520 local terms energy: -110.798490 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -227.857121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.857121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.069070 (E_RNA) where: Base-Base interactions energy: -131.201 where: short stacking energy: -55.657 Base-Backbone interact. energy: -0.876 local terms energy: -95.992105 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.212 (S_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: 110 Temperature: 0.900000 Total energy: -376.216611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.216611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.256766 (E_RNA) where: Base-Base interactions energy: -256.536 where: short stacking energy: -107.644 Base-Backbone interact. energy: -0.729 local terms energy: -118.992170 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -326.273160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.273160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.403076 (E_RNA) where: Base-Base interactions energy: -197.010 where: short stacking energy: -116.697 Base-Backbone interact. energy: 0.300 local terms energy: -129.692789 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -325.947431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.947431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.969565 (E_RNA) where: Base-Base interactions energy: -194.614 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.260 local terms energy: -131.095473 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -261.681379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.681379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.846036 (E_RNA) where: Base-Base interactions energy: -153.451 where: short stacking energy: -74.287 Base-Backbone interact. energy: -0.855 local terms energy: -107.539402 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.165 (S_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: 110 Temperature: 1.100000 Total energy: -265.542376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.542376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.542376 (E_RNA) where: Base-Base interactions energy: -160.142 where: short stacking energy: -76.245 Base-Backbone interact. energy: -0.859 local terms energy: -104.541051 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -241.126493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.126493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.193948 (E_RNA) where: Base-Base interactions energy: -142.956 where: short stacking energy: -66.760 Base-Backbone interact. energy: -0.077 local terms energy: -98.160183 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -240.858289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.858289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.043796 (E_RNA) where: Base-Base interactions energy: -138.030 where: short stacking energy: -55.997 Base-Backbone interact. energy: -1.023 local terms energy: -101.990758 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -253.120496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.120496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.120931 (E_RNA) where: Base-Base interactions energy: -142.810 where: short stacking energy: -78.712 Base-Backbone interact. energy: 0.029 local terms energy: -110.339776 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -20.696 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: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -230.212858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.212858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.223035 (E_RNA) where: Base-Base interactions energy: -142.050 where: short stacking energy: -61.791 Base-Backbone interact. energy: -0.565 local terms energy: -87.607941 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -219.671722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.897157 (E_RNA) where: Base-Base interactions energy: -122.118 where: short stacking energy: -53.338 Base-Backbone interact. energy: -0.396 local terms energy: -97.382876 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 0.225 (S_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: 111 Temperature: 0.900000 Total energy: -401.346950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.346950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.577092 (E_RNA) where: Base-Base interactions energy: -265.981 where: short stacking energy: -109.496 Base-Backbone interact. energy: -0.717 local terms energy: -134.879088 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -334.279823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.279823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.715638 (E_RNA) where: Base-Base interactions energy: -205.603 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.465 local terms energy: -128.647894 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -292.067264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.067264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.208664 (E_RNA) where: Base-Base interactions energy: -162.893 where: short stacking energy: -87.421 Base-Backbone interact. energy: -0.168 local terms energy: -129.147906 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.141 (S_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: 111 Temperature: 1.050000 Total energy: -281.739029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.739029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.952909 (E_RNA) where: Base-Base interactions energy: -168.873 where: short stacking energy: -87.969 Base-Backbone interact. energy: 0.349 local terms energy: -113.428319 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.214 (S_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: 111 Temperature: 1.100000 Total energy: -273.305437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.305437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.402647 (E_RNA) where: Base-Base interactions energy: -159.511 where: short stacking energy: -75.076 Base-Backbone interact. energy: -0.593 local terms energy: -113.298278 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.097 (S_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: 111 Temperature: 1.150000 Total energy: -244.315766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.315766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.378662 (E_RNA) where: Base-Base interactions energy: -151.561 where: short stacking energy: -59.863 Base-Backbone interact. energy: -0.280 local terms energy: -92.538063 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -234.060195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.060195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.211363 (E_RNA) where: Base-Base interactions energy: -136.068 where: short stacking energy: -63.990 Base-Backbone interact. energy: -0.319 local terms energy: -97.825010 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. 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: -242.625644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.625644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.105190 (E_RNA) where: Base-Base interactions energy: -145.963 where: short stacking energy: -71.816 Base-Backbone interact. energy: 0.061 local terms energy: -97.203692 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -236.335304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.335304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.948505 (E_RNA) where: Base-Base interactions energy: -150.793 where: short stacking energy: -74.531 Base-Backbone interact. energy: 0.415 local terms energy: -86.570199 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -213.785092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.785092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.074731 (E_RNA) where: Base-Base interactions energy: -125.221 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.506 local terms energy: -88.347470 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.290 (S_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: 112 Temperature: 0.900000 Total energy: -396.322053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.322053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.459854 (E_RNA) where: Base-Base interactions energy: -258.968 where: short stacking energy: -116.984 Base-Backbone interact. energy: 0.104 local terms energy: -137.596066 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -350.375239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.375239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.688338 (E_RNA) where: Base-Base interactions energy: -223.809 where: short stacking energy: -121.419 Base-Backbone interact. energy: -0.135 local terms energy: -126.744746 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -340.992577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.992577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.195216 (E_RNA) where: Base-Base interactions energy: -218.675 where: short stacking energy: -117.967 Base-Backbone interact. energy: -1.557 local terms energy: -120.963460 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.203 (S_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: 112 Temperature: 1.050000 Total energy: -280.912096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.912096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.912096 (E_RNA) where: Base-Base interactions energy: -163.727 where: short stacking energy: -89.372 Base-Backbone interact. energy: -0.129 local terms energy: -117.056253 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -267.441691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.441691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.596266 (E_RNA) where: Base-Base interactions energy: -162.378 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.309 local terms energy: -104.908923 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.155 (S_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: 112 Temperature: 1.150000 Total energy: -275.379580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.379580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.694349 (E_RNA) where: Base-Base interactions energy: -166.430 where: short stacking energy: -81.802 Base-Backbone interact. energy: -0.364 local terms energy: -108.900152 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. 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: -230.718645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.718645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.055596 (E_RNA) where: Base-Base interactions energy: -130.385 where: short stacking energy: -66.416 Base-Backbone interact. energy: -1.016 local terms energy: -99.654938 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -237.256387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.256387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.975973 (E_RNA) where: Base-Base interactions energy: -137.004 where: short stacking energy: -64.299 Base-Backbone interact. energy: -0.323 local terms energy: -100.649348 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -229.609755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.609755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.643227 (E_RNA) where: Base-Base interactions energy: -139.394 where: short stacking energy: -60.068 Base-Backbone interact. energy: -0.221 local terms energy: -90.028211 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -218.816158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.816158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.341475 (E_RNA) where: Base-Base interactions energy: -128.175 where: short stacking energy: -55.416 Base-Backbone interact. energy: -0.539 local terms energy: -93.627833 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 3.525 (S_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: 113 Temperature: 0.900000 Total energy: -406.271322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.271322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.418080 (E_RNA) where: Base-Base interactions energy: -271.885 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.723 local terms energy: -133.809952 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -351.843986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.843986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.027240 (E_RNA) where: Base-Base interactions energy: -214.793 where: short stacking energy: -115.777 Base-Backbone interact. energy: -0.607 local terms energy: -136.626902 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -316.529442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.529442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.574885 (E_RNA) where: Base-Base interactions energy: -186.617 where: short stacking energy: -94.134 Base-Backbone interact. energy: -0.449 local terms energy: -129.508539 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. 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: -266.119910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.119910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.236082 (E_RNA) where: Base-Base interactions energy: -169.781 where: short stacking energy: -75.040 Base-Backbone interact. energy: -0.858 local terms energy: -95.597522 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 0.116 (S_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: 113 Temperature: 1.100000 Total energy: -261.094683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.094683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.346132 (E_RNA) where: Base-Base interactions energy: -155.069 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.220 local terms energy: -106.057029 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -246.806432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.806432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.420143 (E_RNA) where: Base-Base interactions energy: -135.180 where: short stacking energy: -62.992 Base-Backbone interact. energy: 1.781 local terms energy: -114.021136 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -239.068821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.068821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.438123 (E_RNA) where: Base-Base interactions energy: -133.137 where: short stacking energy: -67.580 Base-Backbone interact. energy: -0.324 local terms energy: -105.976606 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.369 (S_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: 113 Temperature: 1.250000 Total energy: -237.803571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.803571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.854735 (E_RNA) where: Base-Base interactions energy: -143.287 where: short stacking energy: -73.034 Base-Backbone interact. energy: 0.266 local terms energy: -94.833686 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. 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: -233.450271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.450271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.516495 (E_RNA) where: Base-Base interactions energy: -137.514 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.487 local terms energy: -95.516002 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -220.636387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.636387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.841208 (E_RNA) where: Base-Base interactions energy: -126.286 where: short stacking energy: -50.353 Base-Backbone interact. energy: 0.092 local terms energy: -94.647710 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 0.205 (S_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: 114 Temperature: 0.900000 Total energy: -407.124458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.124458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.136761 (E_RNA) where: Base-Base interactions energy: -277.486 where: short stacking energy: -118.756 Base-Backbone interact. energy: -0.686 local terms energy: -128.964957 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.012 (S_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: 114 Temperature: 0.950000 Total energy: -331.544077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.544077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.669115 (E_RNA) where: Base-Base interactions energy: -210.842 where: short stacking energy: -115.176 Base-Backbone interact. energy: -0.184 local terms energy: -120.643332 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -292.921281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.921281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.162622 (E_RNA) where: Base-Base interactions energy: -165.657 where: short stacking energy: -80.555 Base-Backbone interact. energy: 0.529 local terms energy: -128.035170 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -267.631081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.631081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.724114 (E_RNA) where: Base-Base interactions energy: -173.393 where: short stacking energy: -78.032 Base-Backbone interact. energy: 0.127 local terms energy: -94.457968 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -277.066965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.066965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.694276 (E_RNA) where: Base-Base interactions energy: -163.571 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.773 local terms energy: -113.349891 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.627 (S_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: 114 Temperature: 1.150000 Total energy: -257.654534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.654534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.885887 (E_RNA) where: Base-Base interactions energy: -149.350 where: short stacking energy: -79.499 Base-Backbone interact. energy: 0.391 local terms energy: -108.926054 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.231 (S_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: 114 Temperature: 1.200000 Total energy: -253.456974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.456974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.757836 (E_RNA) where: Base-Base interactions energy: -149.676 where: short stacking energy: -77.728 Base-Backbone interact. energy: -0.191 local terms energy: -103.890511 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -243.801342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.801342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.863174 (E_RNA) where: Base-Base interactions energy: -143.497 where: short stacking energy: -68.654 Base-Backbone interact. energy: -1.341 local terms energy: -99.025812 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -231.327434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.327434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.407960 (E_RNA) where: Base-Base interactions energy: -131.122 where: short stacking energy: -60.627 Base-Backbone interact. energy: 0.983 local terms energy: -101.269105 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -221.867451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.867451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.960219 (E_RNA) where: Base-Base interactions energy: -129.256 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.275 local terms energy: -92.428412 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.093 (S_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: 115 Temperature: 0.900000 Total energy: -402.219833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.219833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.227715 (E_RNA) where: Base-Base interactions energy: -271.114 where: short stacking energy: -112.455 Base-Backbone interact. energy: -0.387 local terms energy: -130.727560 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.008 (S_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: 115 Temperature: 0.950000 Total energy: -339.499867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.499867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.563199 (E_RNA) where: Base-Base interactions energy: -204.900 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.821 local terms energy: -133.842361 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -285.670844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.670844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.670844 (E_RNA) where: Base-Base interactions energy: -168.804 where: short stacking energy: -82.742 Base-Backbone interact. energy: 0.137 local terms energy: -117.003696 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -289.606003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.606003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.881388 (E_RNA) where: Base-Base interactions energy: -173.005 where: short stacking energy: -87.415 Base-Backbone interact. energy: -0.945 local terms energy: -115.931429 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.275 (S_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: 115 Temperature: 1.100000 Total energy: -271.243435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.243435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.600044 (E_RNA) where: Base-Base interactions energy: -163.084 where: short stacking energy: -80.887 Base-Backbone interact. energy: -0.150 local terms energy: -108.365960 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -256.417944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.417944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.932360 (E_RNA) where: Base-Base interactions energy: -149.938 where: short stacking energy: -80.347 Base-Backbone interact. energy: -0.415 local terms energy: -106.579290 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.514 (S_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: -257.681722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.681722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.117129 (E_RNA) where: Base-Base interactions energy: -143.494 where: short stacking energy: -76.533 Base-Backbone interact. energy: -0.125 local terms energy: -114.497593 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -233.528438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.528438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.715459 (E_RNA) where: Base-Base interactions energy: -143.559 where: short stacking energy: -70.304 Base-Backbone interact. energy: -0.082 local terms energy: -90.074527 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -228.402482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.402482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.521877 (E_RNA) where: Base-Base interactions energy: -130.318 where: short stacking energy: -60.656 Base-Backbone interact. energy: -1.622 local terms energy: -96.581439 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -217.427540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.427540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.736245 (E_RNA) where: Base-Base interactions energy: -133.853 where: short stacking energy: -68.054 Base-Backbone interact. energy: -1.523 local terms energy: -82.360375 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.309 (S_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: 116 Temperature: 0.900000 Total energy: -404.081945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.081945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.251541 (E_RNA) where: Base-Base interactions energy: -266.860 where: short stacking energy: -119.756 Base-Backbone interact. energy: -0.007 local terms energy: -137.384540 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.170 (S_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: 116 Temperature: 0.950000 Total energy: -337.579622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.579622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.584628 (E_RNA) where: Base-Base interactions energy: -222.083 where: short stacking energy: -110.424 Base-Backbone interact. energy: -0.110 local terms energy: -115.391865 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -277.655643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.655643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.033108 (E_RNA) where: Base-Base interactions energy: -162.229 where: short stacking energy: -85.789 Base-Backbone interact. energy: 0.292 local terms energy: -116.095503 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -278.868452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.868452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.061825 (E_RNA) where: Base-Base interactions energy: -174.428 where: short stacking energy: -98.347 Base-Backbone interact. energy: -0.598 local terms energy: -104.036386 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.193 (S_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: 116 Temperature: 1.100000 Total energy: -271.032411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.032411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.343814 (E_RNA) where: Base-Base interactions energy: -167.987 where: short stacking energy: -90.235 Base-Backbone interact. energy: 0.697 local terms energy: -104.054151 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -249.389287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.389287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.650816 (E_RNA) where: Base-Base interactions energy: -139.431 where: short stacking energy: -67.906 Base-Backbone interact. energy: -0.170 local terms energy: -110.049481 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.262 (S_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: -240.478870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.478870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.534930 (E_RNA) where: Base-Base interactions energy: -144.661 where: short stacking energy: -67.235 Base-Backbone interact. energy: -0.177 local terms energy: -95.696978 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -235.636570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.636570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.247223 (E_RNA) where: Base-Base interactions energy: -134.425 where: short stacking energy: -59.926 Base-Backbone interact. energy: 0.222 local terms energy: -102.044527 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -229.828773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.828773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.997006 (E_RNA) where: Base-Base interactions energy: -132.728 where: short stacking energy: -62.364 Base-Backbone interact. energy: -0.147 local terms energy: -97.122438 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -210.075390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.075390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.284287 (E_RNA) where: Base-Base interactions energy: -122.839 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.301 local terms energy: -87.143472 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.209 (S_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: 117 Temperature: 0.900000 Total energy: -387.507475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.507475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.615592 (E_RNA) where: Base-Base interactions energy: -252.129 where: short stacking energy: -114.171 Base-Backbone interact. energy: 0.396 local terms energy: -135.882063 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -333.636253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.636253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.118796 (E_RNA) where: Base-Base interactions energy: -215.446 where: short stacking energy: -104.988 Base-Backbone interact. energy: -0.086 local terms energy: -118.586924 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -293.407753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.407753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.431976 (E_RNA) where: Base-Base interactions energy: -178.238 where: short stacking energy: -94.160 Base-Backbone interact. energy: -0.188 local terms energy: -115.006118 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -289.671077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.671077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.107933 (E_RNA) where: Base-Base interactions energy: -169.612 where: short stacking energy: -87.147 Base-Backbone interact. energy: -0.206 local terms energy: -120.290344 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.437 (S_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: 117 Temperature: 1.100000 Total energy: -280.457552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.457552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.608138 (E_RNA) where: Base-Base interactions energy: -174.532 where: short stacking energy: -85.884 Base-Backbone interact. energy: -0.406 local terms energy: -105.670216 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.151 (S_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: 117 Temperature: 1.150000 Total energy: -253.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.909224 (E_RNA) where: Base-Base interactions energy: -149.299 where: short stacking energy: -81.997 Base-Backbone interact. energy: 1.863 local terms energy: -106.474148 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -247.330158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.330158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.418102 (E_RNA) where: Base-Base interactions energy: -140.387 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.350 local terms energy: -106.681300 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -253.279647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.279647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.479139 (E_RNA) where: Base-Base interactions energy: -163.004 where: short stacking energy: -82.589 Base-Backbone interact. energy: -0.111 local terms energy: -90.364661 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -0.348 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -225.095527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.095527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.206242 (E_RNA) where: Base-Base interactions energy: -142.578 where: short stacking energy: -60.676 Base-Backbone interact. energy: -0.556 local terms energy: -82.072087 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -215.729646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.729646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.918491 (E_RNA) where: Base-Base interactions energy: -121.663 where: short stacking energy: -59.007 Base-Backbone interact. energy: -0.271 local terms energy: -93.985093 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 0.189 (S_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: 118 Temperature: 0.900000 Total energy: -390.793218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.793218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.879068 (E_RNA) where: Base-Base interactions energy: -267.839 where: short stacking energy: -123.351 Base-Backbone interact. energy: -0.577 local terms energy: -122.462383 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -326.813040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.813040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.867430 (E_RNA) where: Base-Base interactions energy: -208.195 where: short stacking energy: -105.352 Base-Backbone interact. energy: -0.287 local terms energy: -118.384600 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -298.772577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.772577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.178252 (E_RNA) where: Base-Base interactions energy: -179.726 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.631 local terms energy: -118.820844 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -281.403883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.403883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.360535 (E_RNA) where: Base-Base interactions energy: -162.360 where: short stacking energy: -89.311 Base-Backbone interact. energy: -0.477 local terms energy: -119.524042 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -268.626576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.626576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.668805 (E_RNA) where: Base-Base interactions energy: -149.152 where: short stacking energy: -79.711 Base-Backbone interact. energy: -0.318 local terms energy: -119.198958 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.042 (S_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: 118 Temperature: 1.150000 Total energy: -266.317570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.317570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.478302 (E_RNA) where: Base-Base interactions energy: -161.438 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.698 local terms energy: -104.342265 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -256.832225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.832225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.974092 (E_RNA) where: Base-Base interactions energy: -144.777 where: short stacking energy: -76.362 Base-Backbone interact. energy: -1.976 local terms energy: -110.221336 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -243.451268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.451268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.548740 (E_RNA) where: Base-Base interactions energy: -133.224 where: short stacking energy: -70.162 Base-Backbone interact. energy: -0.610 local terms energy: -109.714604 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -223.908407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.908407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.138455 (E_RNA) where: Base-Base interactions energy: -123.845 where: short stacking energy: -63.536 Base-Backbone interact. energy: -0.357 local terms energy: -99.935985 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -231.701087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.701087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.215927 (E_RNA) where: Base-Base interactions energy: -140.343 where: short stacking energy: -76.934 Base-Backbone interact. energy: 1.499 local terms energy: -93.371776 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.515 (S_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: 119 Temperature: 0.900000 Total energy: -397.376318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.376318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.534137 (E_RNA) where: Base-Base interactions energy: -263.364 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.795 local terms energy: -133.375561 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.158 (S_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: 119 Temperature: 0.950000 Total energy: -335.418986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.418986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.953684 (E_RNA) where: Base-Base interactions energy: -210.386 where: short stacking energy: -107.893 Base-Backbone interact. energy: -0.008 local terms energy: -125.559346 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.535 (S_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: 119 Temperature: 1.000000 Total energy: -284.805517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.805517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.988092 (E_RNA) where: Base-Base interactions energy: -169.722 where: short stacking energy: -78.841 Base-Backbone interact. energy: -0.170 local terms energy: -115.096235 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -257.219235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.219235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.277057 (E_RNA) where: Base-Base interactions energy: -154.711 where: short stacking energy: -70.354 Base-Backbone interact. energy: -0.427 local terms energy: -102.139215 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -264.529222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.529222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.702676 (E_RNA) where: Base-Base interactions energy: -147.948 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.129 local terms energy: -116.626522 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.173 (S_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: 119 Temperature: 1.150000 Total energy: -268.897106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.897106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.970635 (E_RNA) where: Base-Base interactions energy: -159.876 where: short stacking energy: -82.177 Base-Backbone interact. energy: -0.190 local terms energy: -108.904552 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -243.785827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.785827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.060344 (E_RNA) where: Base-Base interactions energy: -146.414 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.859 local terms energy: -96.787424 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -222.500201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.500201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.603311 (E_RNA) where: Base-Base interactions energy: -137.167 where: short stacking energy: -62.909 Base-Backbone interact. energy: 0.604 local terms energy: -86.040424 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -229.053879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.053879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.053879 (E_RNA) where: Base-Base interactions energy: -147.772 where: short stacking energy: -58.342 Base-Backbone interact. energy: -0.285 local terms energy: -80.996395 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -214.163327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.163327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.188701 (E_RNA) where: Base-Base interactions energy: -121.219 where: short stacking energy: -52.090 Base-Backbone interact. energy: -0.362 local terms energy: -92.607135 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -337.609598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.609598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.714001 (E_RNA) where: Base-Base interactions energy: -204.077 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.087 local terms energy: -133.549811 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.104 (S_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: 120 Temperature: 0.950000 Total energy: -369.962353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.962353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.975591 (E_RNA) where: Base-Base interactions energy: -246.990 where: short stacking energy: -104.994 Base-Backbone interact. energy: -0.101 local terms energy: -122.884002 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.013 (S_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: 120 Temperature: 1.000000 Total energy: -310.037017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.037017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.074240 (E_RNA) where: Base-Base interactions energy: -190.456 where: short stacking energy: -102.526 Base-Backbone interact. energy: -0.630 local terms energy: -118.988129 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -276.350914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.350914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.443782 (E_RNA) where: Base-Base interactions energy: -155.350 where: short stacking energy: -76.119 Base-Backbone interact. energy: -0.454 local terms energy: -120.640300 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.093 (S_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: -274.739495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.739495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.951061 (E_RNA) where: Base-Base interactions energy: -160.341 where: short stacking energy: -73.131 Base-Backbone interact. energy: -0.274 local terms energy: -114.335651 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.212 (S_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: 120 Temperature: 1.150000 Total energy: -254.680170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.680170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.023462 (E_RNA) where: Base-Base interactions energy: -145.358 where: short stacking energy: -74.322 Base-Backbone interact. energy: -0.699 local terms energy: -108.966148 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -261.139778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.139778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.452722 (E_RNA) where: Base-Base interactions energy: -149.504 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.490 local terms energy: -111.457949 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -236.801825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.801825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.960366 (E_RNA) where: Base-Base interactions energy: -144.100 where: short stacking energy: -68.656 Base-Backbone interact. energy: 0.327 local terms energy: -93.187886 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -215.306611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.306611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.403758 (E_RNA) where: Base-Base interactions energy: -135.811 where: short stacking energy: -55.436 Base-Backbone interact. energy: 1.245 local terms energy: -80.836933 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -216.563753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.563753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.575025 (E_RNA) where: Base-Base interactions energy: -129.536 where: short stacking energy: -60.674 Base-Backbone interact. energy: 1.064 local terms energy: -88.103329 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -340.244860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.244860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.643177 (E_RNA) where: Base-Base interactions energy: -204.514 where: short stacking energy: -112.533 Base-Backbone interact. energy: -0.062 local terms energy: -136.067192 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.398 (S_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: 121 Temperature: 0.950000 Total energy: -385.746086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.746086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.746086 (E_RNA) where: Base-Base interactions energy: -266.986 where: short stacking energy: -104.297 Base-Backbone interact. energy: -1.307 local terms energy: -117.452441 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -30.125 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -292.287879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.287879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.471853 (E_RNA) where: Base-Base interactions energy: -179.778 where: short stacking energy: -86.260 Base-Backbone interact. energy: -0.128 local terms energy: -112.566007 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -269.943716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.943716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.009413 (E_RNA) where: Base-Base interactions energy: -158.007 where: short stacking energy: -86.053 Base-Backbone interact. energy: 1.284 local terms energy: -113.286545 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.066 (S_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: 121 Temperature: 1.100000 Total energy: -281.052472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.052472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.090932 (E_RNA) where: Base-Base interactions energy: -166.431 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.532 local terms energy: -114.127601 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -267.537510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.537510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.180898 (E_RNA) where: Base-Base interactions energy: -153.972 where: short stacking energy: -82.073 Base-Backbone interact. energy: -0.026 local terms energy: -114.182807 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.643 (S_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: -255.455989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.455989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.558526 (E_RNA) where: Base-Base interactions energy: -150.716 where: short stacking energy: -74.047 Base-Backbone interact. energy: -0.535 local terms energy: -104.306782 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. 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: -239.744269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.744269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.851812 (E_RNA) where: Base-Base interactions energy: -150.811 where: short stacking energy: -71.222 Base-Backbone interact. energy: -0.519 local terms energy: -88.522561 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -243.287975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.287975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.189360 (E_RNA) where: Base-Base interactions energy: -132.039 where: short stacking energy: -62.540 Base-Backbone interact. energy: -0.164 local terms energy: -111.986463 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -229.651686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.651686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.761466 (E_RNA) where: Base-Base interactions energy: -132.086 where: short stacking energy: -58.813 Base-Backbone interact. energy: 3.894 local terms energy: -101.569281 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.110 (S_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: 122 Temperature: 0.900000 Total energy: -385.651616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.651616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.798946 (E_RNA) where: Base-Base interactions energy: -259.181 where: short stacking energy: -112.830 Base-Backbone interact. energy: -0.810 local terms energy: -125.807917 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -333.134130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.134130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.260865 (E_RNA) where: Base-Base interactions energy: -204.877 where: short stacking energy: -112.720 Base-Backbone interact. energy: -0.107 local terms energy: -128.276742 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. 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: -314.442682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.442682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.542980 (E_RNA) where: Base-Base interactions energy: -192.395 where: short stacking energy: -93.551 Base-Backbone interact. energy: -1.261 local terms energy: -120.887202 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -281.254172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.254172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.566079 (E_RNA) where: Base-Base interactions energy: -173.570 where: short stacking energy: -73.585 Base-Backbone interact. energy: -0.325 local terms energy: -107.671355 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -261.557829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.557829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.620587 (E_RNA) where: Base-Base interactions energy: -150.903 where: short stacking energy: -59.666 Base-Backbone interact. energy: -0.806 local terms energy: -109.911689 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 0.063 (S_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: 122 Temperature: 1.150000 Total energy: -254.101851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.101851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.337901 (E_RNA) where: Base-Base interactions energy: -154.483 where: short stacking energy: -66.264 Base-Backbone interact. energy: -0.248 local terms energy: -99.606906 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -245.020041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.020041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.281597 (E_RNA) where: Base-Base interactions energy: -135.101 where: short stacking energy: -76.650 Base-Backbone interact. energy: -0.094 local terms energy: -110.087389 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.262 (S_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: 122 Temperature: 1.250000 Total energy: -238.956938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.956938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.139833 (E_RNA) where: Base-Base interactions energy: -147.905 where: short stacking energy: -57.253 Base-Backbone interact. energy: -0.475 local terms energy: -90.759902 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -240.391130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.391130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.535907 (E_RNA) where: Base-Base interactions energy: -133.567 where: short stacking energy: -65.157 Base-Backbone interact. energy: -0.152 local terms energy: -106.816955 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -224.549315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.549315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.654346 (E_RNA) where: Base-Base interactions energy: -131.549 where: short stacking energy: -65.257 Base-Backbone interact. energy: -0.234 local terms energy: -92.871165 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.105 (S_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: 123 Temperature: 0.900000 Total energy: -398.010167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.010167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.070850 (E_RNA) where: Base-Base interactions energy: -264.215 where: short stacking energy: -116.692 Base-Backbone interact. energy: -1.170 local terms energy: -132.686086 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -314.770953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.770953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.100648 (E_RNA) where: Base-Base interactions energy: -188.712 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.954 local terms energy: -125.435138 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -299.370831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.370831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.650413 (E_RNA) where: Base-Base interactions energy: -174.787 where: short stacking energy: -85.076 Base-Backbone interact. energy: -0.433 local terms energy: -124.430646 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -306.316682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.316682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.387039 (E_RNA) where: Base-Base interactions energy: -180.276 where: short stacking energy: -91.624 Base-Backbone interact. energy: -1.277 local terms energy: -124.834186 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -261.891178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.891178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.365977 (E_RNA) where: Base-Base interactions energy: -158.855 where: short stacking energy: -82.106 Base-Backbone interact. energy: 0.191 local terms energy: -103.701246 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.475 (S_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: 123 Temperature: 1.150000 Total energy: -255.657602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.657602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.702974 (E_RNA) where: Base-Base interactions energy: -150.565 where: short stacking energy: -70.615 Base-Backbone interact. energy: -0.241 local terms energy: -104.897869 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -242.099327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.099327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.347442 (E_RNA) where: Base-Base interactions energy: -136.492 where: short stacking energy: -61.355 Base-Backbone interact. energy: -0.132 local terms energy: -105.723561 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -226.210368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.210368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.533988 (E_RNA) where: Base-Base interactions energy: -129.148 where: short stacking energy: -64.166 Base-Backbone interact. energy: -0.111 local terms energy: -97.275321 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -223.598047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.598047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.906810 (E_RNA) where: Base-Base interactions energy: -138.028 where: short stacking energy: -56.744 Base-Backbone interact. energy: 0.030 local terms energy: -85.908553 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -215.429188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.429188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.957783 (E_RNA) where: Base-Base interactions energy: -112.251 where: short stacking energy: -51.544 Base-Backbone interact. energy: -0.772 local terms energy: -102.934791 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.529 (S_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: 124 Temperature: 0.900000 Total energy: -389.524140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.524140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.592192 (E_RNA) where: Base-Base interactions energy: -259.705 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.494 local terms energy: -129.393600 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -341.492409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.492409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.589875 (E_RNA) where: Base-Base interactions energy: -212.861 where: short stacking energy: -103.096 Base-Backbone interact. energy: -0.047 local terms energy: -128.681750 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -305.422440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.422440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.800177 (E_RNA) where: Base-Base interactions energy: -192.079 where: short stacking energy: -90.926 Base-Backbone interact. energy: -0.293 local terms energy: -113.427630 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -292.454959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.454959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.484448 (E_RNA) where: Base-Base interactions energy: -177.862 where: short stacking energy: -79.542 Base-Backbone interact. energy: -0.124 local terms energy: -114.498894 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.029 (S_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: 124 Temperature: 1.100000 Total energy: -270.336075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.336075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.570992 (E_RNA) where: Base-Base interactions energy: -153.156 where: short stacking energy: -76.212 Base-Backbone interact. energy: -0.529 local terms energy: -116.885271 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 0.235 (S_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: 124 Temperature: 1.150000 Total energy: -254.782357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.782357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.879622 (E_RNA) where: Base-Base interactions energy: -152.279 where: short stacking energy: -67.414 Base-Backbone interact. energy: -0.496 local terms energy: -102.104459 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -237.217679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.217679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.495200 (E_RNA) where: Base-Base interactions energy: -130.945 where: short stacking energy: -61.511 Base-Backbone interact. energy: -0.789 local terms energy: -105.761457 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. 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: -246.449150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.449150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.553919 (E_RNA) where: Base-Base interactions energy: -146.979 where: short stacking energy: -76.623 Base-Backbone interact. energy: 0.075 local terms energy: -99.649670 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -240.734957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.734957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.019203 (E_RNA) where: Base-Base interactions energy: -145.108 where: short stacking energy: -58.932 Base-Backbone interact. energy: -0.429 local terms energy: -95.482554 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -223.365197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.365197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.093367 (E_RNA) where: Base-Base interactions energy: -128.944 where: short stacking energy: -63.823 Base-Backbone interact. energy: -0.214 local terms energy: -94.935094 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 0.728 (S_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: 125 Temperature: 0.900000 Total energy: -386.912300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.912300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.949855 (E_RNA) where: Base-Base interactions energy: -263.488 where: short stacking energy: -113.680 Base-Backbone interact. energy: -1.114 local terms energy: -122.347934 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. 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: -335.883993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.883993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.988709 (E_RNA) where: Base-Base interactions energy: -198.283 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.125 local terms energy: -137.580641 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -300.828999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.828999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.081163 (E_RNA) where: Base-Base interactions energy: -185.129 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.106 local terms energy: -115.846041 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -295.421769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.421769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.700552 (E_RNA) where: Base-Base interactions energy: -182.049 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.132 local terms energy: -113.518914 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.279 (S_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: 125 Temperature: 1.100000 Total energy: -289.856390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.856390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.974470 (E_RNA) where: Base-Base interactions energy: -167.507 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.546 local terms energy: -121.921394 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.118 (S_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: 125 Temperature: 1.150000 Total energy: -249.163373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.163373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.751617 (E_RNA) where: Base-Base interactions energy: -152.738 where: short stacking energy: -75.093 Base-Backbone interact. energy: -0.807 local terms energy: -96.206502 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -248.668895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.668895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.833346 (E_RNA) where: Base-Base interactions energy: -135.728 where: short stacking energy: -72.370 Base-Backbone interact. energy: -0.134 local terms energy: -112.971849 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.164 (S_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: 125 Temperature: 1.250000 Total energy: -237.749846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.749846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.275644 (E_RNA) where: Base-Base interactions energy: -133.281 where: short stacking energy: -62.216 Base-Backbone interact. energy: -0.232 local terms energy: -104.762133 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. 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: -229.464459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.464459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.479762 (E_RNA) where: Base-Base interactions energy: -125.034 where: short stacking energy: -55.035 Base-Backbone interact. energy: -0.214 local terms energy: -104.232152 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -229.739517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.739517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.023162 (E_RNA) where: Base-Base interactions energy: -130.796 where: short stacking energy: -64.985 Base-Backbone interact. energy: -0.624 local terms energy: -98.603172 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.284 (S_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: 126 Temperature: 0.900000 Total energy: -388.593879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.593879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.617736 (E_RNA) where: Base-Base interactions energy: -250.699 where: short stacking energy: -106.562 Base-Backbone interact. energy: 0.845 local terms energy: -138.763676 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -329.123440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.123440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.191930 (E_RNA) where: Base-Base interactions energy: -200.741 where: short stacking energy: -101.763 Base-Backbone interact. energy: -0.746 local terms energy: -127.705132 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -328.255509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.255509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.296044 (E_RNA) where: Base-Base interactions energy: -201.695 where: short stacking energy: -105.288 Base-Backbone interact. energy: -0.920 local terms energy: -125.680527 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -284.057718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.057718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.241425 (E_RNA) where: Base-Base interactions energy: -164.949 where: short stacking energy: -84.050 Base-Backbone interact. energy: -0.138 local terms energy: -119.153742 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.184 (S_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: 126 Temperature: 1.100000 Total energy: -275.709796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.709796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.714504 (E_RNA) where: Base-Base interactions energy: -152.612 where: short stacking energy: -83.975 Base-Backbone interact. energy: -0.141 local terms energy: -122.961584 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.005 (S_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: 126 Temperature: 1.150000 Total energy: -258.070272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.070272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.145704 (E_RNA) where: Base-Base interactions energy: -163.222 where: short stacking energy: -82.660 Base-Backbone interact. energy: 0.656 local terms energy: -95.579802 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.075 (S_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: -257.599630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.599630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.894223 (E_RNA) where: Base-Base interactions energy: -158.350 where: short stacking energy: -87.982 Base-Backbone interact. energy: -0.414 local terms energy: -99.130091 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -235.034942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.034942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.495984 (E_RNA) where: Base-Base interactions energy: -125.913 where: short stacking energy: -64.732 Base-Backbone interact. energy: -0.996 local terms energy: -108.586963 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -233.059279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.059279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.215375 (E_RNA) where: Base-Base interactions energy: -132.180 where: short stacking energy: -73.519 Base-Backbone interact. energy: -0.066 local terms energy: -100.969582 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. 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: -221.787842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.787842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.074157 (E_RNA) where: Base-Base interactions energy: -132.240 where: short stacking energy: -58.481 Base-Backbone interact. energy: 5.050 local terms energy: -94.883870 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.286 (S_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: 127 Temperature: 0.900000 Total energy: -385.150643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.150643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.183721 (E_RNA) where: Base-Base interactions energy: -262.436 where: short stacking energy: -110.814 Base-Backbone interact. energy: 0.490 local terms energy: -123.237065 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.033 (S_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: 127 Temperature: 0.950000 Total energy: -334.198127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.198127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.256827 (E_RNA) where: Base-Base interactions energy: -213.464 where: short stacking energy: -107.680 Base-Backbone interact. energy: -0.110 local terms energy: -120.682951 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -291.352489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.352489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.946629 (E_RNA) where: Base-Base interactions energy: -175.911 where: short stacking energy: -96.465 Base-Backbone interact. energy: -0.228 local terms energy: -115.806851 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -284.757345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.757345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.878039 (E_RNA) where: Base-Base interactions energy: -175.180 where: short stacking energy: -91.611 Base-Backbone interact. energy: 0.513 local terms energy: -110.211043 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.121 (S_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: 127 Temperature: 1.100000 Total energy: -271.837369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.837369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.002746 (E_RNA) where: Base-Base interactions energy: -153.628 where: short stacking energy: -77.841 Base-Backbone interact. energy: -0.441 local terms energy: -117.933421 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.165 (S_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: 127 Temperature: 1.150000 Total energy: -259.677428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.677428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.863893 (E_RNA) where: Base-Base interactions energy: -145.801 where: short stacking energy: -61.679 Base-Backbone interact. energy: -0.344 local terms energy: -113.718766 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -237.814786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.814786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.452329 (E_RNA) where: Base-Base interactions energy: -126.098 where: short stacking energy: -54.817 Base-Backbone interact. energy: -0.417 local terms energy: -111.937127 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -225.354341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.354341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.534050 (E_RNA) where: Base-Base interactions energy: -126.094 where: short stacking energy: -59.959 Base-Backbone interact. energy: -0.853 local terms energy: -98.587693 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -227.563462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.563462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.826652 (E_RNA) where: Base-Base interactions energy: -136.356 where: short stacking energy: -72.645 Base-Backbone interact. energy: -0.730 local terms energy: -90.739834 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. 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: -221.712819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.712819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.737662 (E_RNA) where: Base-Base interactions energy: -128.418 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.471 local terms energy: -92.848181 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.025 (S_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: 128 Temperature: 0.900000 Total energy: -398.526960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.526960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.609272 (E_RNA) where: Base-Base interactions energy: -267.595 where: short stacking energy: -115.310 Base-Backbone interact. energy: -1.403 local terms energy: -129.610754 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -330.049655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.049655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.199137 (E_RNA) where: Base-Base interactions energy: -200.145 where: short stacking energy: -104.761 Base-Backbone interact. energy: -0.134 local terms energy: -129.919770 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -297.267877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.267877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.353118 (E_RNA) where: Base-Base interactions energy: -179.276 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.329 local terms energy: -117.748448 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -273.795351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.795351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.057123 (E_RNA) where: Base-Base interactions energy: -164.194 where: short stacking energy: -88.759 Base-Backbone interact. energy: -0.177 local terms energy: -109.685655 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.262 (S_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: 128 Temperature: 1.100000 Total energy: -268.222539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.222539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.222539 (E_RNA) where: Base-Base interactions energy: -166.920 where: short stacking energy: -84.673 Base-Backbone interact. energy: 1.581 local terms energy: -102.882969 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -18.191 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: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -259.499678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.499678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.616317 (E_RNA) where: Base-Base interactions energy: -163.429 where: short stacking energy: -80.630 Base-Backbone interact. energy: -0.273 local terms energy: -95.914455 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -244.775607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.775607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.988448 (E_RNA) where: Base-Base interactions energy: -133.163 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.316 local terms energy: -111.509342 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -234.673680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.673680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.833971 (E_RNA) where: Base-Base interactions energy: -138.678 where: short stacking energy: -72.298 Base-Backbone interact. energy: -1.339 local terms energy: -94.817432 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -225.368728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.368728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.375798 (E_RNA) where: Base-Base interactions energy: -141.931 where: short stacking energy: -76.525 Base-Backbone interact. energy: -0.052 local terms energy: -83.392700 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -233.771456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.771456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.040294 (E_RNA) where: Base-Base interactions energy: -139.313 where: short stacking energy: -69.021 Base-Backbone interact. energy: -0.105 local terms energy: -94.622268 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.269 (S_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: 129 Temperature: 0.900000 Total energy: -387.865538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.865538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.115897 (E_RNA) where: Base-Base interactions energy: -249.704 where: short stacking energy: -105.139 Base-Backbone interact. energy: -1.391 local terms energy: -137.020597 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -330.776762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.776762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.051035 (E_RNA) where: Base-Base interactions energy: -192.582 where: short stacking energy: -99.469 Base-Backbone interact. energy: -0.775 local terms energy: -137.694216 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -322.666002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.666002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.754575 (E_RNA) where: Base-Base interactions energy: -183.338 where: short stacking energy: -104.274 Base-Backbone interact. energy: -1.721 local terms energy: -137.695044 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -287.017900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.017900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.095944 (E_RNA) where: Base-Base interactions energy: -170.143 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.234 local terms energy: -116.719206 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.078 (S_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: 129 Temperature: 1.100000 Total energy: -264.544887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.544887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.544887 (E_RNA) where: Base-Base interactions energy: -160.167 where: short stacking energy: -84.027 Base-Backbone interact. energy: -0.073 local terms energy: -104.305195 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -252.107187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.107187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.136121 (E_RNA) where: Base-Base interactions energy: -154.344 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.533 local terms energy: -97.259883 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -244.087086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.087086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.234381 (E_RNA) where: Base-Base interactions energy: -131.337 where: short stacking energy: -58.907 Base-Backbone interact. energy: -0.224 local terms energy: -112.673526 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 0.147 (S_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: 129 Temperature: 1.250000 Total energy: -236.192058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.192058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.522140 (E_RNA) where: Base-Base interactions energy: -135.109 where: short stacking energy: -62.997 Base-Backbone interact. energy: -0.246 local terms energy: -101.167632 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -231.142036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.142036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.397627 (E_RNA) where: Base-Base interactions energy: -140.561 where: short stacking energy: -65.630 Base-Backbone interact. energy: -0.376 local terms energy: -90.460886 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -241.092271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.092271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.280326 (E_RNA) where: Base-Base interactions energy: -142.799 where: short stacking energy: -74.176 Base-Backbone interact. energy: -0.239 local terms energy: -98.242152 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.188 (S_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: 130 Temperature: 0.900000 Total energy: -412.571088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.571088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.691959 (E_RNA) where: Base-Base interactions energy: -291.386 where: short stacking energy: -113.275 Base-Backbone interact. energy: 1.737 local terms energy: -123.043361 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -344.762192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.762192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.805011 (E_RNA) where: Base-Base interactions energy: -210.140 where: short stacking energy: -116.893 Base-Backbone interact. energy: -0.275 local terms energy: -135.390441 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -308.263884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.263884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.761803 (E_RNA) where: Base-Base interactions energy: -176.374 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.244 local terms energy: -132.143295 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -276.082278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.082278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.144659 (E_RNA) where: Base-Base interactions energy: -167.868 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.186 local terms energy: -108.090174 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.062 (S_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: 130 Temperature: 1.100000 Total energy: -266.144839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.144839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.205789 (E_RNA) where: Base-Base interactions energy: -147.819 where: short stacking energy: -85.225 Base-Backbone interact. energy: -0.150 local terms energy: -118.237456 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.061 (S_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: 130 Temperature: 1.150000 Total energy: -256.079910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.079910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.244117 (E_RNA) where: Base-Base interactions energy: -151.075 where: short stacking energy: -78.843 Base-Backbone interact. energy: -0.043 local terms energy: -105.125923 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.164 (S_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: 130 Temperature: 1.200000 Total energy: -233.184536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.184536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.260353 (E_RNA) where: Base-Base interactions energy: -129.372 where: short stacking energy: -57.190 Base-Backbone interact. energy: 0.098 local terms energy: -103.985566 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -11.823 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -225.003708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.003708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.639762 (E_RNA) where: Base-Base interactions energy: -127.483 where: short stacking energy: -74.438 Base-Backbone interact. energy: 0.252 local terms energy: -98.408795 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -255.266064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.266064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.455314 (E_RNA) where: Base-Base interactions energy: -150.921 where: short stacking energy: -75.783 Base-Backbone interact. energy: -0.500 local terms energy: -104.034654 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -199.259188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.259188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.718372 (E_RNA) where: Base-Base interactions energy: -117.914 where: short stacking energy: -63.306 Base-Backbone interact. energy: 0.921 local terms energy: -82.724695 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.459 (S_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: 131 Temperature: 0.900000 Total energy: -412.062080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.062080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.123469 (E_RNA) where: Base-Base interactions energy: -275.173 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.322 local terms energy: -136.628480 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -345.051029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.051029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.087511 (E_RNA) where: Base-Base interactions energy: -207.183 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.338 local terms energy: -137.565704 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -297.328635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.328635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.365136 (E_RNA) where: Base-Base interactions energy: -174.703 where: short stacking energy: -86.306 Base-Backbone interact. energy: -0.324 local terms energy: -122.338279 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -286.345599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.345599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.389094 (E_RNA) where: Base-Base interactions energy: -168.901 where: short stacking energy: -77.089 Base-Backbone interact. energy: -1.508 local terms energy: -115.979955 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.043 (S_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: 131 Temperature: 1.100000 Total energy: -286.427409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.427409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.552661 (E_RNA) where: Base-Base interactions energy: -184.228 where: short stacking energy: -96.495 Base-Backbone interact. energy: -0.308 local terms energy: -102.015907 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.125 (S_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: -259.667477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.667477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.786419 (E_RNA) where: Base-Base interactions energy: -159.067 where: short stacking energy: -76.936 Base-Backbone interact. energy: 1.844 local terms energy: -102.563487 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.119 (S_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: 131 Temperature: 1.200000 Total energy: -237.050500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.050500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.093544 (E_RNA) where: Base-Base interactions energy: -130.108 where: short stacking energy: -58.461 Base-Backbone interact. energy: -0.920 local terms energy: -106.065208 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -249.481662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.481662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.781513 (E_RNA) where: Base-Base interactions energy: -151.164 where: short stacking energy: -70.005 Base-Backbone interact. energy: -0.918 local terms energy: -97.699273 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -217.047535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.047535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.679624 (E_RNA) where: Base-Base interactions energy: -116.725 where: short stacking energy: -68.525 Base-Backbone interact. energy: 0.352 local terms energy: -101.307285 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -243.973542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.973542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.217592 (E_RNA) where: Base-Base interactions energy: -131.983 where: short stacking energy: -64.319 Base-Backbone interact. energy: 0.527 local terms energy: -112.761715 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.244 (S_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: 132 Temperature: 0.900000 Total energy: -401.923888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.923888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.930984 (E_RNA) where: Base-Base interactions energy: -271.081 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.090 local terms energy: -130.759553 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -349.347643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.347643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.347643 (E_RNA) where: Base-Base interactions energy: -214.554 where: short stacking energy: -116.909 Base-Backbone interact. energy: -0.141 local terms energy: -134.652712 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -37.465 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: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -316.129624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.129624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.164641 (E_RNA) where: Base-Base interactions energy: -186.051 where: short stacking energy: -101.117 Base-Backbone interact. energy: -1.013 local terms energy: -129.100418 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -297.669751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.669751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.695743 (E_RNA) where: Base-Base interactions energy: -172.429 where: short stacking energy: -85.571 Base-Backbone interact. energy: -0.144 local terms energy: -125.122877 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -273.127565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.127565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.390349 (E_RNA) where: Base-Base interactions energy: -155.120 where: short stacking energy: -87.396 Base-Backbone interact. energy: 0.168 local terms energy: -118.437899 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.263 (S_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: 132 Temperature: 1.150000 Total energy: -262.583556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.583556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.791537 (E_RNA) where: Base-Base interactions energy: -161.940 where: short stacking energy: -92.215 Base-Backbone interact. energy: 0.054 local terms energy: -100.904619 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 0.208 (S_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: 132 Temperature: 1.200000 Total energy: -239.210169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.210169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.210471 (E_RNA) where: Base-Base interactions energy: -143.495 where: short stacking energy: -63.595 Base-Backbone interact. energy: 0.198 local terms energy: -95.912852 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -233.317714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.317714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.606632 (E_RNA) where: Base-Base interactions energy: -139.250 where: short stacking energy: -63.255 Base-Backbone interact. energy: -1.010 local terms energy: -93.347012 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -231.482837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.482837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.487272 (E_RNA) where: Base-Base interactions energy: -125.437 where: short stacking energy: -61.080 Base-Backbone interact. energy: 0.031 local terms energy: -106.081275 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -229.389214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.389214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.652466 (E_RNA) where: Base-Base interactions energy: -133.954 where: short stacking energy: -62.636 Base-Backbone interact. energy: -0.280 local terms energy: -95.418575 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.263 (S_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: 133 Temperature: 0.900000 Total energy: -397.416209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.416209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.658664 (E_RNA) where: Base-Base interactions energy: -273.553 where: short stacking energy: -113.531 Base-Backbone interact. energy: -0.582 local terms energy: -123.523922 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -336.675698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.675698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.743791 (E_RNA) where: Base-Base interactions energy: -205.843 where: short stacking energy: -105.874 Base-Backbone interact. energy: 0.411 local terms energy: -131.312338 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -310.129344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.129344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.549277 (E_RNA) where: Base-Base interactions energy: -191.638 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.125 local terms energy: -118.785828 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -280.046826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.046826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.327915 (E_RNA) where: Base-Base interactions energy: -162.352 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.332 local terms energy: -117.644293 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -270.939056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.939056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.028509 (E_RNA) where: Base-Base interactions energy: -161.894 where: short stacking energy: -84.549 Base-Backbone interact. energy: -0.011 local terms energy: -109.123688 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.089 (S_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: 133 Temperature: 1.150000 Total energy: -270.692839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.692839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.893498 (E_RNA) where: Base-Base interactions energy: -161.998 where: short stacking energy: -82.428 Base-Backbone interact. energy: 0.671 local terms energy: -109.566447 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.201 (S_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: 133 Temperature: 1.200000 Total energy: -255.434832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.434832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.587651 (E_RNA) where: Base-Base interactions energy: -150.758 where: short stacking energy: -75.706 Base-Backbone interact. energy: -0.398 local terms energy: -104.432193 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -234.210925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.210925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.751834 (E_RNA) where: Base-Base interactions energy: -141.666 where: short stacking energy: -64.615 Base-Backbone interact. energy: -0.338 local terms energy: -92.748431 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -229.067100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.067100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.352912 (E_RNA) where: Base-Base interactions energy: -127.556 where: short stacking energy: -54.172 Base-Backbone interact. energy: -0.806 local terms energy: -100.990922 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -231.082769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.082769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.146922 (E_RNA) where: Base-Base interactions energy: -154.833 where: short stacking energy: -75.884 Base-Backbone interact. energy: 0.106 local terms energy: -76.419887 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.064 (S_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: 134 Temperature: 0.900000 Total energy: -396.244261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.244261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.723150 (E_RNA) where: Base-Base interactions energy: -263.258 where: short stacking energy: -123.611 Base-Backbone interact. energy: 1.278 local terms energy: -134.743115 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.479 (S_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: 134 Temperature: 0.950000 Total energy: -330.937584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.505330 (E_RNA) where: Base-Base interactions energy: -206.536 where: short stacking energy: -108.185 Base-Backbone interact. energy: -0.244 local terms energy: -124.724863 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -292.928427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.928427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.178449 (E_RNA) where: Base-Base interactions energy: -178.310 where: short stacking energy: -92.130 Base-Backbone interact. energy: -0.226 local terms energy: -114.641983 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -287.855422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.855422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.947067 (E_RNA) where: Base-Base interactions energy: -168.284 where: short stacking energy: -82.692 Base-Backbone interact. energy: -0.327 local terms energy: -119.336483 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.092 (S_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: 134 Temperature: 1.100000 Total energy: -265.312093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.312093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.578530 (E_RNA) where: Base-Base interactions energy: -163.627 where: short stacking energy: -82.525 Base-Backbone interact. energy: 0.538 local terms energy: -102.490191 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -252.411417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.411417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.679435 (E_RNA) where: Base-Base interactions energy: -149.691 where: short stacking energy: -78.396 Base-Backbone interact. energy: -0.035 local terms energy: -102.953525 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -249.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.186590 (E_RNA) where: Base-Base interactions energy: -141.645 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.095 local terms energy: -108.445947 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. 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: -235.099583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.099583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.099583 (E_RNA) where: Base-Base interactions energy: -151.774 where: short stacking energy: -57.095 Base-Backbone interact. energy: -1.232 local terms energy: -82.093948 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -225.960593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.960593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.990711 (E_RNA) where: Base-Base interactions energy: -138.435 where: short stacking energy: -58.018 Base-Backbone interact. energy: 0.065 local terms energy: -87.621125 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -217.723956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.723956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.821071 (E_RNA) where: Base-Base interactions energy: -135.502 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.153 local terms energy: -82.166447 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.097 (S_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: 135 Temperature: 0.900000 Total energy: -386.378236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.378236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.407861 (E_RNA) where: Base-Base interactions energy: -257.184 where: short stacking energy: -112.492 Base-Backbone interact. energy: -1.031 local terms energy: -128.192434 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.030 (S_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: 135 Temperature: 0.950000 Total energy: -354.660248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.660248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.746776 (E_RNA) where: Base-Base interactions energy: -206.413 where: short stacking energy: -122.254 Base-Backbone interact. energy: -0.174 local terms energy: -148.159579 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -292.630186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.630186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.773142 (E_RNA) where: Base-Base interactions energy: -185.576 where: short stacking energy: -91.185 Base-Backbone interact. energy: -0.922 local terms energy: -106.275037 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.143 (S_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: 135 Temperature: 1.050000 Total energy: -283.845431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.845431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.916196 (E_RNA) where: Base-Base interactions energy: -174.890 where: short stacking energy: -86.761 Base-Backbone interact. energy: 0.273 local terms energy: -109.298921 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -266.558566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.558566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.720421 (E_RNA) where: Base-Base interactions energy: -161.071 where: short stacking energy: -75.866 Base-Backbone interact. energy: -0.630 local terms energy: -105.019323 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -263.439295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.439295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.628065 (E_RNA) where: Base-Base interactions energy: -154.792 where: short stacking energy: -77.575 Base-Backbone interact. energy: -0.278 local terms energy: -108.558462 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -249.046568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.046568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.144185 (E_RNA) where: Base-Base interactions energy: -146.533 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.139 local terms energy: -102.472578 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -240.898560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.898560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.152660 (E_RNA) where: Base-Base interactions energy: -147.121 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.172 local terms energy: -93.859568 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -225.952437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.952437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.450866 (E_RNA) where: Base-Base interactions energy: -128.337 where: short stacking energy: -65.900 Base-Backbone interact. energy: -1.468 local terms energy: -96.646353 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -213.274134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.274134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.484853 (E_RNA) where: Base-Base interactions energy: -123.631 where: short stacking energy: -59.718 Base-Backbone interact. energy: -0.614 local terms energy: -89.239331 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.211 (S_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: 136 Temperature: 0.900000 Total energy: -386.430432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.430432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.759271 (E_RNA) where: Base-Base interactions energy: -262.725 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.344 local terms energy: -123.689749 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.329 (S_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: 136 Temperature: 0.950000 Total energy: -332.634290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.634290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.911582 (E_RNA) where: Base-Base interactions energy: -206.627 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.534 local terms energy: -125.750227 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. 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: -328.976798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.976798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.358941 (E_RNA) where: Base-Base interactions energy: -215.138 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.596 local terms energy: -113.624868 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -280.487220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.487220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.077043 (E_RNA) where: Base-Base interactions energy: -161.388 where: short stacking energy: -87.532 Base-Backbone interact. energy: -1.111 local terms energy: -118.577610 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.590 (S_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: 136 Temperature: 1.100000 Total energy: -256.847187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.847187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.256840 (E_RNA) where: Base-Base interactions energy: -151.758 where: short stacking energy: -81.702 Base-Backbone interact. energy: 2.721 local terms energy: -108.220423 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.410 (S_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: 136 Temperature: 1.150000 Total energy: -275.775346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.775346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.125874 (E_RNA) where: Base-Base interactions energy: -170.234 where: short stacking energy: -91.441 Base-Backbone interact. energy: -0.287 local terms energy: -105.604307 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -236.607404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.607404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.795533 (E_RNA) where: Base-Base interactions energy: -133.671 where: short stacking energy: -59.645 Base-Backbone interact. energy: -0.727 local terms energy: -102.397918 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -247.211813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.211813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.251056 (E_RNA) where: Base-Base interactions energy: -151.473 where: short stacking energy: -75.308 Base-Backbone interact. energy: -0.402 local terms energy: -95.376299 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -218.177240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.177240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.461141 (E_RNA) where: Base-Base interactions energy: -122.694 where: short stacking energy: -53.588 Base-Backbone interact. energy: -1.187 local terms energy: -94.579958 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -205.434861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.434861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.699199 (E_RNA) where: Base-Base interactions energy: -113.257 where: short stacking energy: -56.992 Base-Backbone interact. energy: -0.846 local terms energy: -91.596247 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.264 (S_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: 137 Temperature: 0.900000 Total energy: -400.246438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.246438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.270078 (E_RNA) where: Base-Base interactions energy: -271.676 where: short stacking energy: -117.807 Base-Backbone interact. energy: -1.469 local terms energy: -127.124975 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -332.343985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.343985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.533844 (E_RNA) where: Base-Base interactions energy: -214.345 where: short stacking energy: -88.522 Base-Backbone interact. energy: -0.353 local terms energy: -117.836617 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.190 (S_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: 137 Temperature: 1.000000 Total energy: -335.405604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.405604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.725883 (E_RNA) where: Base-Base interactions energy: -209.502 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.091 local terms energy: -126.132897 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -311.228707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.228707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.453099 (E_RNA) where: Base-Base interactions energy: -182.644 where: short stacking energy: -100.873 Base-Backbone interact. energy: -0.364 local terms energy: -128.445814 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.224 (S_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: 137 Temperature: 1.100000 Total energy: -261.011798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.011798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.260740 (E_RNA) where: Base-Base interactions energy: -155.534 where: short stacking energy: -76.531 Base-Backbone interact. energy: -0.158 local terms energy: -105.568054 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -248.441431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.441431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.532904 (E_RNA) where: Base-Base interactions energy: -148.655 where: short stacking energy: -72.679 Base-Backbone interact. energy: -1.268 local terms energy: -98.610171 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.091 (S_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: -236.359915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.359915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.528614 (E_RNA) where: Base-Base interactions energy: -147.269 where: short stacking energy: -72.966 Base-Backbone interact. energy: -0.187 local terms energy: -89.072673 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. 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: -226.778526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.778526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824175 (E_RNA) where: Base-Base interactions energy: -127.770 where: short stacking energy: -57.249 Base-Backbone interact. energy: 4.813 local terms energy: -103.867092 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -234.306711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.306711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.382877 (E_RNA) where: Base-Base interactions energy: -141.757 where: short stacking energy: -61.181 Base-Backbone interact. energy: 1.766 local terms energy: -94.391296 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -236.888075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.888075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.912687 (E_RNA) where: Base-Base interactions energy: -142.207 where: short stacking energy: -69.970 Base-Backbone interact. energy: -1.013 local terms energy: -93.692220 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 0.025 (S_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: 138 Temperature: 0.900000 Total energy: -407.312809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.312809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.312809 (E_RNA) where: Base-Base interactions energy: -269.928 where: short stacking energy: -117.098 Base-Backbone interact. energy: 0.833 local terms energy: -138.217824 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -33.747 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -322.030852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.030852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.140632 (E_RNA) where: Base-Base interactions energy: -195.935 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.737 local terms energy: -125.468437 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.110 (S_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: 138 Temperature: 1.000000 Total energy: -321.729494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.729494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.548953 (E_RNA) where: Base-Base interactions energy: -190.515 where: short stacking energy: -94.936 Base-Backbone interact. energy: -0.727 local terms energy: -131.306610 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -305.327721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.327721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.443909 (E_RNA) where: Base-Base interactions energy: -196.592 where: short stacking energy: -94.348 Base-Backbone interact. energy: 0.131 local terms energy: -108.983362 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -265.305752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.305752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.309167 (E_RNA) where: Base-Base interactions energy: -158.158 where: short stacking energy: -84.532 Base-Backbone interact. energy: 0.108 local terms energy: -107.259656 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -261.452663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.452663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.723545 (E_RNA) where: Base-Base interactions energy: -151.219 where: short stacking energy: -72.081 Base-Backbone interact. energy: -1.827 local terms energy: -108.677559 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.271 (S_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: -233.486916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.486916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.762994 (E_RNA) where: Base-Base interactions energy: -134.094 where: short stacking energy: -58.779 Base-Backbone interact. energy: -0.359 local terms energy: -99.310184 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. 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: -234.853349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.853349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.374201 (E_RNA) where: Base-Base interactions energy: -140.635 where: short stacking energy: -75.117 Base-Backbone interact. energy: -0.386 local terms energy: -94.353177 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -202.498830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.498830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.930833 (E_RNA) where: Base-Base interactions energy: -108.611 where: short stacking energy: -53.299 Base-Backbone interact. energy: -0.541 local terms energy: -93.778372 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -219.279617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.279617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.991674 (E_RNA) where: Base-Base interactions energy: -127.901 where: short stacking energy: -57.767 Base-Backbone interact. energy: -0.201 local terms energy: -91.889257 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.712 (S_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: 139 Temperature: 0.900000 Total energy: -400.839095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.839095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.423780 (E_RNA) where: Base-Base interactions energy: -266.648 where: short stacking energy: -120.594 Base-Backbone interact. energy: -0.080 local terms energy: -134.695461 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. 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: -316.464297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.464297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.487787 (E_RNA) where: Base-Base interactions energy: -190.444 where: short stacking energy: -103.560 Base-Backbone interact. energy: -0.138 local terms energy: -125.906027 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.023 (S_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: 139 Temperature: 1.000000 Total energy: -321.644010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.644010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.703734 (E_RNA) where: Base-Base interactions energy: -204.273 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.426 local terms energy: -117.005245 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -285.330624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.330624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.565355 (E_RNA) where: Base-Base interactions energy: -168.727 where: short stacking energy: -93.087 Base-Backbone interact. energy: -0.315 local terms energy: -116.523144 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -280.299710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.299710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.596481 (E_RNA) where: Base-Base interactions energy: -173.774 where: short stacking energy: -79.600 Base-Backbone interact. energy: -0.929 local terms energy: -105.893393 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.297 (S_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: 139 Temperature: 1.150000 Total energy: -258.180385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.180385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.258661 (E_RNA) where: Base-Base interactions energy: -147.871 where: short stacking energy: -71.932 Base-Backbone interact. energy: 0.375 local terms energy: -110.762616 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -235.174880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.174880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.306217 (E_RNA) where: Base-Base interactions energy: -147.679 where: short stacking energy: -75.507 Base-Backbone interact. energy: 1.553 local terms energy: -89.179540 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. 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: -233.576030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.576030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.427492 (E_RNA) where: Base-Base interactions energy: -137.521 where: short stacking energy: -61.445 Base-Backbone interact. energy: -0.548 local terms energy: -96.358395 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -216.247450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.247450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.460910 (E_RNA) where: Base-Base interactions energy: -118.383 where: short stacking energy: -46.107 Base-Backbone interact. energy: 0.885 local terms energy: -98.962267 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -219.852880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.852880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.018644 (E_RNA) where: Base-Base interactions energy: -128.215 where: short stacking energy: -57.620 Base-Backbone interact. energy: 3.043 local terms energy: -94.846557 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.166 (S_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: 140 Temperature: 0.900000 Total energy: -408.096686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.096686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.204547 (E_RNA) where: Base-Base interactions energy: -279.287 where: short stacking energy: -124.137 Base-Backbone interact. energy: -0.096 local terms energy: -128.822126 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -357.191419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.191419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.229947 (E_RNA) where: Base-Base interactions energy: -227.985 where: short stacking energy: -110.638 Base-Backbone interact. energy: -0.563 local terms energy: -128.682111 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.039 (S_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: 140 Temperature: 1.000000 Total energy: -325.847289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.847289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.316456 (E_RNA) where: Base-Base interactions energy: -201.826 where: short stacking energy: -107.982 Base-Backbone interact. energy: -0.646 local terms energy: -124.845004 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. 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: -277.666181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.666181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.777057 (E_RNA) where: Base-Base interactions energy: -161.623 where: short stacking energy: -81.708 Base-Backbone interact. energy: -0.048 local terms energy: -116.106616 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -260.166186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.166186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.422906 (E_RNA) where: Base-Base interactions energy: -148.783 where: short stacking energy: -65.658 Base-Backbone interact. energy: -0.602 local terms energy: -111.038277 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -11.360 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -257.283238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.283238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.340853 (E_RNA) where: Base-Base interactions energy: -156.699 where: short stacking energy: -73.447 Base-Backbone interact. energy: -0.109 local terms energy: -100.532132 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.058 (S_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: 140 Temperature: 1.200000 Total energy: -246.266471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.266471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.637282 (E_RNA) where: Base-Base interactions energy: -149.993 where: short stacking energy: -82.591 Base-Backbone interact. energy: -0.069 local terms energy: -96.575668 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -248.982166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.982166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.076708 (E_RNA) where: Base-Base interactions energy: -136.170 where: short stacking energy: -63.880 Base-Backbone interact. energy: -0.167 local terms energy: -112.740263 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -224.675670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.675670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.777346 (E_RNA) where: Base-Base interactions energy: -131.489 where: short stacking energy: -74.296 Base-Backbone interact. energy: -0.380 local terms energy: -92.907671 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -236.429414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.429414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.487656 (E_RNA) where: Base-Base interactions energy: -136.477 where: short stacking energy: -57.322 Base-Backbone interact. energy: -0.300 local terms energy: -99.710642 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.058 (S_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: 141 Temperature: 0.900000 Total energy: -392.740731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.740731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008852 (E_RNA) where: Base-Base interactions energy: -253.902 where: short stacking energy: -103.676 Base-Backbone interact. energy: -1.008 local terms energy: -138.099588 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -352.664429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.664429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.801436 (E_RNA) where: Base-Base interactions energy: -219.236 where: short stacking energy: -104.831 Base-Backbone interact. energy: -0.250 local terms energy: -133.315161 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.137 (S_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: 141 Temperature: 1.000000 Total energy: -318.615218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.615218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.979803 (E_RNA) where: Base-Base interactions energy: -188.558 where: short stacking energy: -98.674 Base-Backbone interact. energy: -0.003 local terms energy: -130.419143 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -296.150782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.150782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.248922 (E_RNA) where: Base-Base interactions energy: -176.186 where: short stacking energy: -80.810 Base-Backbone interact. energy: -0.210 local terms energy: -119.853046 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -274.127523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.127523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.465962 (E_RNA) where: Base-Base interactions energy: -169.185 where: short stacking energy: -87.481 Base-Backbone interact. energy: -0.145 local terms energy: -105.135914 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -279.985854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.985854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.165100 (E_RNA) where: Base-Base interactions energy: -175.730 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.416 local terms energy: -104.019678 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.179 (S_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: 141 Temperature: 1.200000 Total energy: -251.267754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.267754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.366699 (E_RNA) where: Base-Base interactions energy: -143.835 where: short stacking energy: -71.696 Base-Backbone interact. energy: -0.188 local terms energy: -107.343678 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. 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: -240.980654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.980654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.209634 (E_RNA) where: Base-Base interactions energy: -142.602 where: short stacking energy: -64.527 Base-Backbone interact. energy: -1.253 local terms energy: -97.354320 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -239.108368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.108368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.217071 (E_RNA) where: Base-Base interactions energy: -133.940 where: short stacking energy: -68.447 Base-Backbone interact. energy: -0.125 local terms energy: -105.151533 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -219.736132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.736132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.878395 (E_RNA) where: Base-Base interactions energy: -132.136 where: short stacking energy: -52.397 Base-Backbone interact. energy: -0.138 local terms energy: -87.604604 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.142 (S_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: 142 Temperature: 0.900000 Total energy: -397.481537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.481537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.556891 (E_RNA) where: Base-Base interactions energy: -265.561 where: short stacking energy: -121.424 Base-Backbone interact. energy: -0.419 local terms energy: -131.577212 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -353.864815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.864815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.992078 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -118.580 Base-Backbone interact. energy: -0.081 local terms energy: -125.374329 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -335.105166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.105166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.109215 (E_RNA) where: Base-Base interactions energy: -206.918 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.443 local terms energy: -127.748919 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.004 (S_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: 142 Temperature: 1.050000 Total energy: -285.474010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.474010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.539800 (E_RNA) where: Base-Base interactions energy: -184.769 where: short stacking energy: -86.537 Base-Backbone interact. energy: -0.280 local terms energy: -100.491191 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -275.962878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.962878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.026444 (E_RNA) where: Base-Base interactions energy: -159.011 where: short stacking energy: -80.209 Base-Backbone interact. energy: -0.289 local terms energy: -116.726689 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -265.430656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.430656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.717639 (E_RNA) where: Base-Base interactions energy: -163.041 where: short stacking energy: -88.891 Base-Backbone interact. energy: 0.130 local terms energy: -102.807031 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. 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: -243.169274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.169274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.422763 (E_RNA) where: Base-Base interactions energy: -144.928 where: short stacking energy: -58.989 Base-Backbone interact. energy: -0.444 local terms energy: -98.051122 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -231.415728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.415728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.683293 (E_RNA) where: Base-Base interactions energy: -140.601 where: short stacking energy: -66.150 Base-Backbone interact. energy: -0.545 local terms energy: -90.536808 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -232.269911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.269911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.888606 (E_RNA) where: Base-Base interactions energy: -123.424 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.249 local terms energy: -109.216028 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -226.793364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.793364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.997248 (E_RNA) where: Base-Base interactions energy: -122.973 where: short stacking energy: -49.671 Base-Backbone interact. energy: 0.787 local terms energy: -104.810786 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.204 (S_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: 143 Temperature: 0.900000 Total energy: -404.441322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.441322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.529280 (E_RNA) where: Base-Base interactions energy: -269.870 where: short stacking energy: -105.338 Base-Backbone interact. energy: -0.909 local terms energy: -133.750259 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -339.500060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.500060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.602250 (E_RNA) where: Base-Base interactions energy: -197.989 where: short stacking energy: -102.404 Base-Backbone interact. energy: -1.771 local terms energy: -139.842131 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -303.300776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.300776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.321010 (E_RNA) where: Base-Base interactions energy: -180.742 where: short stacking energy: -86.860 Base-Backbone interact. energy: -0.067 local terms energy: -122.511573 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -282.633321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.633321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.862097 (E_RNA) where: Base-Base interactions energy: -155.643 where: short stacking energy: -82.504 Base-Backbone interact. energy: -1.266 local terms energy: -125.953013 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.229 (S_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: 143 Temperature: 1.100000 Total energy: -262.803325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.803325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.091551 (E_RNA) where: Base-Base interactions energy: -152.887 where: short stacking energy: -83.603 Base-Backbone interact. energy: -0.177 local terms energy: -110.027108 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -270.938527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.938527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.228093 (E_RNA) where: Base-Base interactions energy: -160.533 where: short stacking energy: -85.349 Base-Backbone interact. energy: -0.703 local terms energy: -109.992701 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -254.328011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.328011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.535655 (E_RNA) where: Base-Base interactions energy: -155.028 where: short stacking energy: -77.503 Base-Backbone interact. energy: -1.627 local terms energy: -97.880874 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -230.988762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.988762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.323338 (E_RNA) where: Base-Base interactions energy: -138.594 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.407 local terms energy: -92.322182 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. 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: -224.584267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.584267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.883558 (E_RNA) where: Base-Base interactions energy: -144.480 where: short stacking energy: -55.251 Base-Backbone interact. energy: -0.321 local terms energy: -80.082619 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -222.030177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.030177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.122656 (E_RNA) where: Base-Base interactions energy: -125.739 where: short stacking energy: -57.053 Base-Backbone interact. energy: 0.767 local terms energy: -97.150916 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. 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: -360.444312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.444312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.013527 (E_RNA) where: Base-Base interactions energy: -227.319 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.481 local terms energy: -133.213104 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.569 (S_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: 144 Temperature: 0.950000 Total energy: -387.869670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.869670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.869670 (E_RNA) where: Base-Base interactions energy: -258.860 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.773 local terms energy: -128.237280 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -34.198 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: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -320.651880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.651880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.738397 (E_RNA) where: Base-Base interactions energy: -204.134 where: short stacking energy: -88.624 Base-Backbone interact. energy: -1.043 local terms energy: -115.561009 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -296.796387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.796387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.996941 (E_RNA) where: Base-Base interactions energy: -177.099 where: short stacking energy: -95.514 Base-Backbone interact. energy: -0.625 local terms energy: -119.272861 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.201 (S_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: 144 Temperature: 1.100000 Total energy: -296.847978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.847978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.881404 (E_RNA) where: Base-Base interactions energy: -179.221 where: short stacking energy: -92.598 Base-Backbone interact. energy: -0.247 local terms energy: -117.413509 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -256.132273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.132273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.351333 (E_RNA) where: Base-Base interactions energy: -156.099 where: short stacking energy: -79.342 Base-Backbone interact. energy: 1.007 local terms energy: -101.259349 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -252.954741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.954741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.968485 (E_RNA) where: Base-Base interactions energy: -139.625 where: short stacking energy: -57.459 Base-Backbone interact. energy: 0.095 local terms energy: -113.438667 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.014 (S_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: 144 Temperature: 1.250000 Total energy: -257.951128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.951128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.031198 (E_RNA) where: Base-Base interactions energy: -149.936 where: short stacking energy: -60.724 Base-Backbone interact. energy: -0.144 local terms energy: -107.950834 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -220.056340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.056340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.136959 (E_RNA) where: Base-Base interactions energy: -135.303 where: short stacking energy: -60.461 Base-Backbone interact. energy: 1.124 local terms energy: -85.958046 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. 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: -238.324136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.324136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.413630 (E_RNA) where: Base-Base interactions energy: -133.807 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.462 local terms energy: -104.144889 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. 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: -350.386700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.386700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.460281 (E_RNA) where: Base-Base interactions energy: -217.963 where: short stacking energy: -110.696 Base-Backbone interact. energy: 0.229 local terms energy: -132.726231 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.074 (S_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: 145 Temperature: 0.950000 Total energy: -389.978064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.978064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.186869 (E_RNA) where: Base-Base interactions energy: -267.366 where: short stacking energy: -103.548 Base-Backbone interact. energy: -1.033 local terms energy: -121.788308 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -315.118958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.118958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.998563 (E_RNA) where: Base-Base interactions energy: -193.790 where: short stacking energy: -90.140 Base-Backbone interact. energy: -1.167 local terms energy: -121.041484 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.880 (S_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: 145 Temperature: 1.050000 Total energy: -313.031441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.031441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.223219 (E_RNA) where: Base-Base interactions energy: -194.829 where: short stacking energy: -99.870 Base-Backbone interact. energy: 0.483 local terms energy: -118.877237 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -281.526322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.526322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.898992 (E_RNA) where: Base-Base interactions energy: -166.941 where: short stacking energy: -81.689 Base-Backbone interact. energy: -0.781 local terms energy: -114.176984 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -259.597155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.597155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.731311 (E_RNA) where: Base-Base interactions energy: -150.179 where: short stacking energy: -79.219 Base-Backbone interact. energy: 0.658 local terms energy: -110.210675 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -239.684098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.684098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.910726 (E_RNA) where: Base-Base interactions energy: -139.249 where: short stacking energy: -67.291 Base-Backbone interact. energy: -0.076 local terms energy: -100.585811 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.227 (S_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: 145 Temperature: 1.250000 Total energy: -230.374436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.374436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.916125 (E_RNA) where: Base-Base interactions energy: -137.303 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.612 local terms energy: -93.001501 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -232.167969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.167969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.517825 (E_RNA) where: Base-Base interactions energy: -142.505 where: short stacking energy: -55.430 Base-Backbone interact. energy: -0.719 local terms energy: -89.294087 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. 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: -218.630894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.630894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.230783 (E_RNA) where: Base-Base interactions energy: -127.345 where: short stacking energy: -59.466 Base-Backbone interact. energy: 0.022 local terms energy: -91.907367 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.600 (S_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: 146 Temperature: 0.900000 Total energy: -405.455246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.455246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.478180 (E_RNA) where: Base-Base interactions energy: -269.883 where: short stacking energy: -117.869 Base-Backbone interact. energy: -0.599 local terms energy: -134.995544 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. 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: -352.954033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.954033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.999191 (E_RNA) where: Base-Base interactions energy: -220.272 where: short stacking energy: -117.942 Base-Backbone interact. energy: -0.322 local terms energy: -132.404469 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -342.166577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.166577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.268257 (E_RNA) where: Base-Base interactions energy: -214.775 where: short stacking energy: -97.341 Base-Backbone interact. energy: -0.297 local terms energy: -127.196417 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.102 (S_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: 146 Temperature: 1.050000 Total energy: -313.688176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.688176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.955648 (E_RNA) where: Base-Base interactions energy: -188.360 where: short stacking energy: -86.523 Base-Backbone interact. energy: -0.721 local terms energy: -124.875009 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.267 (S_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: 146 Temperature: 1.100000 Total energy: -262.032588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.032588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.383338 (E_RNA) where: Base-Base interactions energy: -156.086 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.164 local terms energy: -106.133694 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -273.423208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.423208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.478029 (E_RNA) where: Base-Base interactions energy: -162.024 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.018 local terms energy: -111.435917 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -261.269833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.269833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.376085 (E_RNA) where: Base-Base interactions energy: -149.167 where: short stacking energy: -77.735 Base-Backbone interact. energy: -0.067 local terms energy: -112.141612 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.106 (S_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: 146 Temperature: 1.250000 Total energy: -238.313168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.313168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.626482 (E_RNA) where: Base-Base interactions energy: -135.087 where: short stacking energy: -66.295 Base-Backbone interact. energy: -0.897 local terms energy: -102.642133 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -225.430252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.430252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.485150 (E_RNA) where: Base-Base interactions energy: -138.787 where: short stacking energy: -66.361 Base-Backbone interact. energy: 0.072 local terms energy: -86.771019 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -10.964 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -221.813717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.813717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.128098 (E_RNA) where: Base-Base interactions energy: -122.602 where: short stacking energy: -55.022 Base-Backbone interact. energy: -0.738 local terms energy: -98.788570 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.314 (S_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: 147 Temperature: 0.900000 Total energy: -388.401353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.401353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.411837 (E_RNA) where: Base-Base interactions energy: -263.826 where: short stacking energy: -115.013 Base-Backbone interact. energy: -1.008 local terms energy: -123.577326 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. 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: -350.200920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.200920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.264104 (E_RNA) where: Base-Base interactions energy: -222.034 where: short stacking energy: -113.225 Base-Backbone interact. energy: -0.534 local terms energy: -127.696484 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -327.268861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.268861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.916532 (E_RNA) where: Base-Base interactions energy: -202.276 where: short stacking energy: -99.365 Base-Backbone interact. energy: -0.089 local terms energy: -125.551201 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.648 (S_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: 147 Temperature: 1.050000 Total energy: -289.595326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.595326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.772831 (E_RNA) where: Base-Base interactions energy: -182.935 where: short stacking energy: -87.725 Base-Backbone interact. energy: -0.026 local terms energy: -106.811134 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.178 (S_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: 147 Temperature: 1.100000 Total energy: -271.208949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.208949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.451365 (E_RNA) where: Base-Base interactions energy: -152.863 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.963 local terms energy: -117.624906 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -261.552872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.552872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.724035 (E_RNA) where: Base-Base interactions energy: -149.279 where: short stacking energy: -68.437 Base-Backbone interact. energy: -1.515 local terms energy: -110.929372 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -243.261189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.261189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.330337 (E_RNA) where: Base-Base interactions energy: -142.000 where: short stacking energy: -64.530 Base-Backbone interact. energy: -0.352 local terms energy: -100.977739 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -248.205250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.205250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.306229 (E_RNA) where: Base-Base interactions energy: -147.684 where: short stacking energy: -62.499 Base-Backbone interact. energy: -0.373 local terms energy: -100.249544 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -212.889279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.889279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.889279 (E_RNA) where: Base-Base interactions energy: -122.530 where: short stacking energy: -48.741 Base-Backbone interact. energy: -1.145 local terms energy: -89.214631 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -9.522 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: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -223.873245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.873245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.255961 (E_RNA) where: Base-Base interactions energy: -133.322 where: short stacking energy: -66.778 Base-Backbone interact. energy: 0.257 local terms energy: -91.191018 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.383 (S_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: 148 Temperature: 0.900000 Total energy: -372.879454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.879454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.034574 (E_RNA) where: Base-Base interactions energy: -241.078 where: short stacking energy: -109.180 Base-Backbone interact. energy: -0.369 local terms energy: -131.588242 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. 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: -335.051120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.051120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.061972 (E_RNA) where: Base-Base interactions energy: -211.671 where: short stacking energy: -107.184 Base-Backbone interact. energy: -0.758 local terms energy: -122.632938 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -320.361300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.361300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.089234 (E_RNA) where: Base-Base interactions energy: -208.848 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.083 local terms energy: -112.158211 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.728 (S_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: 148 Temperature: 1.050000 Total energy: -283.121360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.121360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.202048 (E_RNA) where: Base-Base interactions energy: -166.376 where: short stacking energy: -92.457 Base-Backbone interact. energy: -1.338 local terms energy: -115.487418 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -247.413678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.413678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.269135 (E_RNA) where: Base-Base interactions energy: -150.313 where: short stacking energy: -66.561 Base-Backbone interact. energy: 1.130 local terms energy: -99.085892 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.855 (S_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: 148 Temperature: 1.150000 Total energy: -258.256679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.256679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.425126 (E_RNA) where: Base-Base interactions energy: -161.948 where: short stacking energy: -65.484 Base-Backbone interact. energy: 0.838 local terms energy: -97.315196 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.168 (S_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: 148 Temperature: 1.200000 Total energy: -233.382170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.382170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.501585 (E_RNA) where: Base-Base interactions energy: -140.166 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.307 local terms energy: -93.028527 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -227.643472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.643472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.709221 (E_RNA) where: Base-Base interactions energy: -139.001 where: short stacking energy: -72.356 Base-Backbone interact. energy: 0.663 local terms energy: -89.370780 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -9.344 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -221.485738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.485738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.665497 (E_RNA) where: Base-Base interactions energy: -135.889 where: short stacking energy: -59.604 Base-Backbone interact. energy: -0.311 local terms energy: -85.465450 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -235.512751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.512751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.865839 (E_RNA) where: Base-Base interactions energy: -145.456 where: short stacking energy: -68.827 Base-Backbone interact. energy: -0.488 local terms energy: -89.921549 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.353 (S_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: 149 Temperature: 0.900000 Total energy: -405.533780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.533780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.881964 (E_RNA) where: Base-Base interactions energy: -269.016 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.880 local terms energy: -135.986109 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. 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: -349.209710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.209710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.542483 (E_RNA) where: Base-Base interactions energy: -217.425 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.108 local terms energy: -132.009845 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -333.018665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.018665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.318679 (E_RNA) where: Base-Base interactions energy: -206.734 where: short stacking energy: -112.636 Base-Backbone interact. energy: -0.143 local terms energy: -126.442289 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -270.873343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.873343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.972224 (E_RNA) where: Base-Base interactions energy: -156.865 where: short stacking energy: -88.622 Base-Backbone interact. energy: -1.480 local terms energy: -112.627477 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.099 (S_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: 149 Temperature: 1.100000 Total energy: -267.422849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.422849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.757197 (E_RNA) where: Base-Base interactions energy: -157.079 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.224 local terms energy: -110.454687 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.334 (S_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: 149 Temperature: 1.150000 Total energy: -267.962249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.962249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.284419 (E_RNA) where: Base-Base interactions energy: -148.857 where: short stacking energy: -80.225 Base-Backbone interact. energy: 1.198 local terms energy: -120.625136 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -259.135515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.135515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.343212 (E_RNA) where: Base-Base interactions energy: -157.217 where: short stacking energy: -75.896 Base-Backbone interact. energy: -0.354 local terms energy: -101.771930 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -243.094130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.094130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.302457 (E_RNA) where: Base-Base interactions energy: -138.866 where: short stacking energy: -54.903 Base-Backbone interact. energy: -0.436 local terms energy: -104.000618 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -223.271474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.271474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.505069 (E_RNA) where: Base-Base interactions energy: -134.157 where: short stacking energy: -56.892 Base-Backbone interact. energy: -1.271 local terms energy: -88.076456 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -226.121770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.121770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.121770 (E_RNA) where: Base-Base interactions energy: -141.439 where: short stacking energy: -56.472 Base-Backbone interact. energy: -0.785 local terms energy: -83.898193 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -397.626422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.626422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.635373 (E_RNA) where: Base-Base interactions energy: -269.303 where: short stacking energy: -128.129 Base-Backbone interact. energy: 0.759 local terms energy: -129.091017 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. 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: -336.279114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.279114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.350320 (E_RNA) where: Base-Base interactions energy: -205.557 where: short stacking energy: -105.378 Base-Backbone interact. energy: -0.541 local terms energy: -130.252403 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -346.191220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.191220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.378089 (E_RNA) where: Base-Base interactions energy: -212.207 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.146 local terms energy: -134.025635 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -306.887141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.887141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.229641 (E_RNA) where: Base-Base interactions energy: -189.199 where: short stacking energy: -84.747 Base-Backbone interact. energy: 1.771 local terms energy: -119.802117 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -269.045995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.045995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.233210 (E_RNA) where: Base-Base interactions energy: -157.360 where: short stacking energy: -87.548 Base-Backbone interact. energy: -0.121 local terms energy: -111.752268 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.187 (S_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: 150 Temperature: 1.150000 Total energy: -268.885204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.885204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.034799 (E_RNA) where: Base-Base interactions energy: -168.640 where: short stacking energy: -87.209 Base-Backbone interact. energy: -0.108 local terms energy: -100.286536 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -247.309096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.309096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.767420 (E_RNA) where: Base-Base interactions energy: -152.810 where: short stacking energy: -67.067 Base-Backbone interact. energy: -0.198 local terms energy: -94.759359 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -243.187351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.187351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.337692 (E_RNA) where: Base-Base interactions energy: -137.629 where: short stacking energy: -62.255 Base-Backbone interact. energy: -1.165 local terms energy: -104.543575 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -243.574375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.574375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.730759 (E_RNA) where: Base-Base interactions energy: -144.461 where: short stacking energy: -64.107 Base-Backbone interact. energy: -0.310 local terms energy: -98.958882 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -220.480365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.480365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.558074 (E_RNA) where: Base-Base interactions energy: -137.251 where: short stacking energy: -56.282 Base-Backbone interact. energy: -0.407 local terms energy: -82.900257 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.078 (S_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: 151 Temperature: 0.900000 Total energy: -380.985785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.985785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.025554 (E_RNA) where: Base-Base interactions energy: -260.114 where: short stacking energy: -115.350 Base-Backbone interact. energy: 1.028 local terms energy: -121.939655 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -350.814535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.814535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.246442 (E_RNA) where: Base-Base interactions energy: -207.771 where: short stacking energy: -110.746 Base-Backbone interact. energy: 0.185 local terms energy: -143.660265 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -335.263766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.263766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.469992 (E_RNA) where: Base-Base interactions energy: -200.471 where: short stacking energy: -101.091 Base-Backbone interact. energy: -0.092 local terms energy: -134.907412 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -316.413463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.413463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.559230 (E_RNA) where: Base-Base interactions energy: -186.040 where: short stacking energy: -103.810 Base-Backbone interact. energy: -0.029 local terms energy: -130.490358 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -281.268145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.268145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.306837 (E_RNA) where: Base-Base interactions energy: -163.310 where: short stacking energy: -91.169 Base-Backbone interact. energy: -0.540 local terms energy: -117.457515 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.039 (S_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: 151 Temperature: 1.150000 Total energy: -261.428622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.428622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.482944 (E_RNA) where: Base-Base interactions energy: -143.391 where: short stacking energy: -73.807 Base-Backbone interact. energy: -0.448 local terms energy: -118.643975 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -235.830072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.830072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.129277 (E_RNA) where: Base-Base interactions energy: -137.735 where: short stacking energy: -62.341 Base-Backbone interact. energy: -0.741 local terms energy: -97.653083 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.299 (S_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: 151 Temperature: 1.250000 Total energy: -236.197311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.197311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.594570 (E_RNA) where: Base-Base interactions energy: -138.336 where: short stacking energy: -65.667 Base-Backbone interact. energy: -1.116 local terms energy: -97.142439 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -243.017281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.017281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.561011 (E_RNA) where: Base-Base interactions energy: -137.009 where: short stacking energy: -69.234 Base-Backbone interact. energy: 0.270 local terms energy: -106.822357 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -220.313460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.313460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.388819 (E_RNA) where: Base-Base interactions energy: -138.564 where: short stacking energy: -57.733 Base-Backbone interact. energy: -0.286 local terms energy: -81.538286 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: 0.075 (S_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: 152 Temperature: 0.900000 Total energy: -389.785742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.785742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.916834 (E_RNA) where: Base-Base interactions energy: -265.547 where: short stacking energy: -115.413 Base-Backbone interact. energy: 4.125 local terms energy: -128.495206 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -340.340356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.340356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.478972 (E_RNA) where: Base-Base interactions energy: -215.395 where: short stacking energy: -108.003 Base-Backbone interact. energy: -0.001 local terms energy: -125.082154 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -325.341287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.341287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.432241 (E_RNA) where: Base-Base interactions energy: -199.988 where: short stacking energy: -102.322 Base-Backbone interact. energy: -0.139 local terms energy: -125.305654 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -311.891211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.891211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.907065 (E_RNA) where: Base-Base interactions energy: -184.306 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.129 local terms energy: -127.471794 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.016 (S_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: 152 Temperature: 1.100000 Total energy: -261.421640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.421640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.588557 (E_RNA) where: Base-Base interactions energy: -152.792 where: short stacking energy: -80.983 Base-Backbone interact. energy: 0.829 local terms energy: -109.625826 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.167 (S_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: 152 Temperature: 1.150000 Total energy: -271.271651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.271651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.741115 (E_RNA) where: Base-Base interactions energy: -158.272 where: short stacking energy: -94.214 Base-Backbone interact. energy: -0.361 local terms energy: -113.107727 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -243.023877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.023877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.118609 (E_RNA) where: Base-Base interactions energy: -143.921 where: short stacking energy: -63.956 Base-Backbone interact. energy: -0.084 local terms energy: -99.113361 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -230.177494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.177494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.560906 (E_RNA) where: Base-Base interactions energy: -137.935 where: short stacking energy: -53.580 Base-Backbone interact. energy: -0.194 local terms energy: -92.431916 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -222.019332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.019332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.073230 (E_RNA) where: Base-Base interactions energy: -141.457 where: short stacking energy: -64.220 Base-Backbone interact. energy: -0.863 local terms energy: -79.753456 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -9.344 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -220.197735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.197735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.314128 (E_RNA) where: Base-Base interactions energy: -124.554 where: short stacking energy: -56.773 Base-Backbone interact. energy: -0.519 local terms energy: -95.240416 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.116 (S_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: 153 Temperature: 0.900000 Total energy: -401.570601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.570601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.762381 (E_RNA) where: Base-Base interactions energy: -271.561 where: short stacking energy: -112.674 Base-Backbone interact. energy: -0.805 local terms energy: -129.396038 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -342.537025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.537025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.816548 (E_RNA) where: Base-Base interactions energy: -204.848 where: short stacking energy: -103.405 Base-Backbone interact. energy: -0.048 local terms energy: -137.921029 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -334.351320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.351320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.456448 (E_RNA) where: Base-Base interactions energy: -198.639 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.216 local terms energy: -135.600927 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -312.956955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.956955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.994585 (E_RNA) where: Base-Base interactions energy: -194.114 where: short stacking energy: -98.473 Base-Backbone interact. energy: -1.091 local terms energy: -117.789630 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.038 (S_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: 153 Temperature: 1.100000 Total energy: -259.412900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.412900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.985310 (E_RNA) where: Base-Base interactions energy: -156.115 where: short stacking energy: -84.454 Base-Backbone interact. energy: -0.352 local terms energy: -103.518279 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -269.854426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.854426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.882921 (E_RNA) where: Base-Base interactions energy: -166.287 where: short stacking energy: -82.478 Base-Backbone interact. energy: -0.455 local terms energy: -103.140751 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -251.300018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.300018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.461250 (E_RNA) where: Base-Base interactions energy: -160.184 where: short stacking energy: -74.463 Base-Backbone interact. energy: -0.900 local terms energy: -90.377666 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -234.449354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.449354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.599268 (E_RNA) where: Base-Base interactions energy: -147.483 where: short stacking energy: -64.739 Base-Backbone interact. energy: 1.382 local terms energy: -88.498488 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -241.434487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.434487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.722947 (E_RNA) where: Base-Base interactions energy: -136.319 where: short stacking energy: -68.677 Base-Backbone interact. energy: -0.354 local terms energy: -105.049765 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -214.552870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.552870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.964196 (E_RNA) where: Base-Base interactions energy: -117.227 where: short stacking energy: -53.549 Base-Backbone interact. energy: 2.037 local terms energy: -99.774588 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.411 (S_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: 154 Temperature: 0.900000 Total energy: -403.848186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.848186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.893927 (E_RNA) where: Base-Base interactions energy: -276.146 where: short stacking energy: -113.898 Base-Backbone interact. energy: -2.036 local terms energy: -125.711852 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -351.130172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.130172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.202033 (E_RNA) where: Base-Base interactions energy: -215.011 where: short stacking energy: -120.057 Base-Backbone interact. energy: -0.011 local terms energy: -136.179513 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -341.961245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.961245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.986223 (E_RNA) where: Base-Base interactions energy: -207.587 where: short stacking energy: -116.432 Base-Backbone interact. energy: -0.103 local terms energy: -134.295756 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -311.025214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.025214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.068316 (E_RNA) where: Base-Base interactions energy: -185.704 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.063 local terms energy: -125.301536 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. 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: -268.995537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.995537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.995537 (E_RNA) where: Base-Base interactions energy: -162.241 where: short stacking energy: -81.869 Base-Backbone interact. energy: -0.643 local terms energy: -106.112071 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -247.766544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.766544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.635864 (E_RNA) where: Base-Base interactions energy: -154.276 where: short stacking energy: -70.218 Base-Backbone interact. energy: -0.294 local terms energy: -94.066359 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -246.027763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.027763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.329659 (E_RNA) where: Base-Base interactions energy: -146.913 where: short stacking energy: -81.547 Base-Backbone interact. energy: 2.046 local terms energy: -101.462794 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -239.185741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.185741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.262222 (E_RNA) where: Base-Base interactions energy: -146.832 where: short stacking energy: -68.090 Base-Backbone interact. energy: -0.439 local terms energy: -91.991913 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -224.518067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.518067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.876071 (E_RNA) where: Base-Base interactions energy: -136.100 where: short stacking energy: -53.524 Base-Backbone interact. energy: 1.354 local terms energy: -90.129545 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -235.979672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.979672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.113449 (E_RNA) where: Base-Base interactions energy: -142.287 where: short stacking energy: -54.583 Base-Backbone interact. energy: -0.937 local terms energy: -92.889352 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 0.134 (S_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: 155 Temperature: 0.900000 Total energy: -406.247808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.247808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.544716 (E_RNA) where: Base-Base interactions energy: -277.473 where: short stacking energy: -124.430 Base-Backbone interact. energy: 0.983 local terms energy: -130.054793 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -336.755845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.755845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.300429 (E_RNA) where: Base-Base interactions energy: -198.973 where: short stacking energy: -106.703 Base-Backbone interact. energy: -0.118 local terms energy: -138.210000 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. 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: -303.711142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.711142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.814845 (E_RNA) where: Base-Base interactions energy: -180.052 where: short stacking energy: -98.959 Base-Backbone interact. energy: -0.263 local terms energy: -123.499853 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -297.862293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.862293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.922205 (E_RNA) where: Base-Base interactions energy: -182.913 where: short stacking energy: -80.063 Base-Backbone interact. energy: -1.388 local terms energy: -113.621001 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -255.531299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.531299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.531299 (E_RNA) where: Base-Base interactions energy: -153.752 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.151 local terms energy: -101.627879 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -19.667 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: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -250.915376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.915376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.138053 (E_RNA) where: Base-Base interactions energy: -146.412 where: short stacking energy: -76.023 Base-Backbone interact. energy: 0.128 local terms energy: -104.853975 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.223 (S_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: 155 Temperature: 1.200000 Total energy: -257.850503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.850503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.998411 (E_RNA) where: Base-Base interactions energy: -153.537 where: short stacking energy: -78.302 Base-Backbone interact. energy: 0.982 local terms energy: -105.444091 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -231.887613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.887613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.070343 (E_RNA) where: Base-Base interactions energy: -130.335 where: short stacking energy: -56.239 Base-Backbone interact. energy: -0.137 local terms energy: -101.598674 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -19.249 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -217.103967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.103967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.158399 (E_RNA) where: Base-Base interactions energy: -138.342 where: short stacking energy: -43.353 Base-Backbone interact. energy: 0.475 local terms energy: -79.291636 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -211.610355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.610355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.767589 (E_RNA) where: Base-Base interactions energy: -126.463 where: short stacking energy: -55.482 Base-Backbone interact. energy: -0.648 local terms energy: -84.656100 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.157 (S_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: 156 Temperature: 0.900000 Total energy: -410.077690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.077690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.752798 (E_RNA) where: Base-Base interactions energy: -274.466 where: short stacking energy: -123.367 Base-Backbone interact. energy: 0.981 local terms energy: -137.267220 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -347.628361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.628361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.661997 (E_RNA) where: Base-Base interactions energy: -203.528 where: short stacking energy: -116.534 Base-Backbone interact. energy: -0.085 local terms energy: -144.049289 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. 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: -279.829934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.829934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.910604 (E_RNA) where: Base-Base interactions energy: -170.372 where: short stacking energy: -80.828 Base-Backbone interact. energy: 0.332 local terms energy: -109.871064 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -309.120900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.120900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.204632 (E_RNA) where: Base-Base interactions energy: -195.492 where: short stacking energy: -92.035 Base-Backbone interact. energy: 0.248 local terms energy: -113.960897 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.084 (S_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: 156 Temperature: 1.100000 Total energy: -263.687119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.687119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.869801 (E_RNA) where: Base-Base interactions energy: -150.678 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.440 local terms energy: -112.751467 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -256.957080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.957080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.989620 (E_RNA) where: Base-Base interactions energy: -159.742 where: short stacking energy: -78.704 Base-Backbone interact. energy: -0.170 local terms energy: -97.077517 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -243.787613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.787613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.257276 (E_RNA) where: Base-Base interactions energy: -145.496 where: short stacking energy: -70.346 Base-Backbone interact. energy: -0.221 local terms energy: -98.539921 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -247.276095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.276095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.364659 (E_RNA) where: Base-Base interactions energy: -142.895 where: short stacking energy: -72.505 Base-Backbone interact. energy: -0.112 local terms energy: -104.356748 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -238.767083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.767083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.493871 (E_RNA) where: Base-Base interactions energy: -137.379 where: short stacking energy: -76.362 Base-Backbone interact. energy: 0.675 local terms energy: -102.789779 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -227.407717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.407717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.460541 (E_RNA) where: Base-Base interactions energy: -134.273 where: short stacking energy: -64.210 Base-Backbone interact. energy: -0.434 local terms energy: -92.753405 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.053 (S_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: 157 Temperature: 0.900000 Total energy: -400.413547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.413547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.564421 (E_RNA) where: Base-Base interactions energy: -267.972 where: short stacking energy: -121.504 Base-Backbone interact. energy: 0.193 local terms energy: -132.785242 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -341.717139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.717139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.853334 (E_RNA) where: Base-Base interactions energy: -208.673 where: short stacking energy: -114.864 Base-Backbone interact. energy: -0.120 local terms energy: -133.060387 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -305.595305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.595305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.595305 (E_RNA) where: Base-Base interactions energy: -186.580 where: short stacking energy: -89.960 Base-Backbone interact. energy: 0.183 local terms energy: -119.198621 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -19.958 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -276.811997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.811997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.304301 (E_RNA) where: Base-Base interactions energy: -166.496 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.079 local terms energy: -110.729450 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.492 (S_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: 157 Temperature: 1.100000 Total energy: -272.012732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.012732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.172282 (E_RNA) where: Base-Base interactions energy: -153.237 where: short stacking energy: -81.040 Base-Backbone interact. energy: -0.267 local terms energy: -118.668874 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.160 (S_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: 157 Temperature: 1.150000 Total energy: -264.078353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.078353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.404657 (E_RNA) where: Base-Base interactions energy: -157.902 where: short stacking energy: -71.892 Base-Backbone interact. energy: -1.008 local terms energy: -105.495442 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -242.010417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.010417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.055826 (E_RNA) where: Base-Base interactions energy: -145.624 where: short stacking energy: -63.200 Base-Backbone interact. energy: 1.700 local terms energy: -98.131997 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -234.034631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.034631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.367916 (E_RNA) where: Base-Base interactions energy: -139.943 where: short stacking energy: -70.890 Base-Backbone interact. energy: -0.577 local terms energy: -93.847841 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -197.913062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.913062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.429602 (E_RNA) where: Base-Base interactions energy: -104.181 where: short stacking energy: -56.753 Base-Backbone interact. energy: 0.321 local terms energy: -96.569955 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -226.422779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.422779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.029153 (E_RNA) where: Base-Base interactions energy: -132.834 where: short stacking energy: -63.610 Base-Backbone interact. energy: -0.225 local terms energy: -93.970222 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.606 (S_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: 158 Temperature: 0.900000 Total energy: -403.372782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.372782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.551144 (E_RNA) where: Base-Base interactions energy: -282.318 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.027 local terms energy: -121.205890 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -327.929762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.929762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.954129 (E_RNA) where: Base-Base interactions energy: -194.697 where: short stacking energy: -106.258 Base-Backbone interact. energy: -0.101 local terms energy: -133.156768 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.024 (S_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: 158 Temperature: 1.000000 Total energy: -296.913119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.913119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.160419 (E_RNA) where: Base-Base interactions energy: -181.469 where: short stacking energy: -87.385 Base-Backbone interact. energy: -0.226 local terms energy: -115.465602 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.247 (S_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: 158 Temperature: 1.050000 Total energy: -284.648095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.648095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.683782 (E_RNA) where: Base-Base interactions energy: -167.322 where: short stacking energy: -90.757 Base-Backbone interact. energy: -1.317 local terms energy: -116.045246 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.036 (S_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: 158 Temperature: 1.100000 Total energy: -272.934641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.934641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.056848 (E_RNA) where: Base-Base interactions energy: -158.201 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.526 local terms energy: -114.329713 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.122 (S_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: 158 Temperature: 1.150000 Total energy: -261.772884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.772884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.909034 (E_RNA) where: Base-Base interactions energy: -162.449 where: short stacking energy: -74.969 Base-Backbone interact. energy: -0.300 local terms energy: -99.160004 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.136 (S_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: 158 Temperature: 1.200000 Total energy: -246.675127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.675127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.000910 (E_RNA) where: Base-Base interactions energy: -145.313 where: short stacking energy: -72.267 Base-Backbone interact. energy: -0.077 local terms energy: -101.611104 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.326 (S_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: 158 Temperature: 1.250000 Total energy: -235.278723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.278723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.397737 (E_RNA) where: Base-Base interactions energy: -138.018 where: short stacking energy: -56.884 Base-Backbone interact. energy: 0.659 local terms energy: -98.038878 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -218.414540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.414540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.056385 (E_RNA) where: Base-Base interactions energy: -131.074 where: short stacking energy: -61.846 Base-Backbone interact. energy: -0.551 local terms energy: -87.431242 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -217.798813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.798813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.162949 (E_RNA) where: Base-Base interactions energy: -130.006 where: short stacking energy: -54.875 Base-Backbone interact. energy: -0.961 local terms energy: -87.195919 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.364 (S_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: 159 Temperature: 0.900000 Total energy: -391.058837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.058837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.081229 (E_RNA) where: Base-Base interactions energy: -261.337 where: short stacking energy: -106.106 Base-Backbone interact. energy: -1.918 local terms energy: -127.826609 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.022 (S_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: 159 Temperature: 0.950000 Total energy: -339.552526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.552526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.782819 (E_RNA) where: Base-Base interactions energy: -206.275 where: short stacking energy: -105.006 Base-Backbone interact. energy: -0.055 local terms energy: -133.452584 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -289.645866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.645866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.081990 (E_RNA) where: Base-Base interactions energy: -166.039 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.279 local terms energy: -123.764012 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.436 (S_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: 159 Temperature: 1.050000 Total energy: -280.513539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.513539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.515470 (E_RNA) where: Base-Base interactions energy: -170.014 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.298 local terms energy: -110.203406 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.002 (S_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: 159 Temperature: 1.100000 Total energy: -258.338204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.338204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.557660 (E_RNA) where: Base-Base interactions energy: -165.272 where: short stacking energy: -89.387 Base-Backbone interact. energy: -0.146 local terms energy: -93.139886 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.219 (S_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: 159 Temperature: 1.150000 Total energy: -254.761471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.761471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.927006 (E_RNA) where: Base-Base interactions energy: -142.643 where: short stacking energy: -67.232 Base-Backbone interact. energy: -0.332 local terms energy: -111.952135 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -243.559320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.559320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.660954 (E_RNA) where: Base-Base interactions energy: -146.796 where: short stacking energy: -70.372 Base-Backbone interact. energy: 0.414 local terms energy: -97.278135 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. 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: -242.115667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.115667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.169787 (E_RNA) where: Base-Base interactions energy: -139.599 where: short stacking energy: -70.589 Base-Backbone interact. energy: -0.062 local terms energy: -102.508199 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -225.115183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.115183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.200412 (E_RNA) where: Base-Base interactions energy: -132.859 where: short stacking energy: -50.590 Base-Backbone interact. energy: 0.157 local terms energy: -92.498108 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -215.481232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.481232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.830971 (E_RNA) where: Base-Base interactions energy: -126.572 where: short stacking energy: -56.944 Base-Backbone interact. energy: -0.113 local terms energy: -90.146347 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 1.350 (S_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: 160 Temperature: 0.900000 Total energy: -400.667830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.667830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.667830 (E_RNA) where: Base-Base interactions energy: -264.631 where: short stacking energy: -114.371 Base-Backbone interact. energy: 0.209 local terms energy: -136.245645 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -32.816 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -349.415313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.415313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.711421 (E_RNA) where: Base-Base interactions energy: -221.684 where: short stacking energy: -119.084 Base-Backbone interact. energy: -0.102 local terms energy: -127.925243 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -331.909628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.909628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.055150 (E_RNA) where: Base-Base interactions energy: -193.186 where: short stacking energy: -101.876 Base-Backbone interact. energy: -0.117 local terms energy: -138.752480 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.146 (S_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: 160 Temperature: 1.050000 Total energy: -279.285232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.285232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.285232 (E_RNA) where: Base-Base interactions energy: -161.304 where: short stacking energy: -86.358 Base-Backbone interact. energy: -0.516 local terms energy: -117.465604 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -271.561285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.561285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.778068 (E_RNA) where: Base-Base interactions energy: -153.941 where: short stacking energy: -83.756 Base-Backbone interact. energy: -0.012 local terms energy: -117.825364 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.217 (S_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: 160 Temperature: 1.150000 Total energy: -251.334461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.334461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.511613 (E_RNA) where: Base-Base interactions energy: -147.397 where: short stacking energy: -70.440 Base-Backbone interact. energy: -0.104 local terms energy: -104.010897 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -249.059890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.059890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.640203 (E_RNA) where: Base-Base interactions energy: -136.971 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.436 local terms energy: -112.233489 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -279.609687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.609687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.989330 (E_RNA) where: Base-Base interactions energy: -163.163 where: short stacking energy: -89.608 Base-Backbone interact. energy: -0.121 local terms energy: -116.704989 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -222.866888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.866888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.905259 (E_RNA) where: Base-Base interactions energy: -135.548 where: short stacking energy: -63.919 Base-Backbone interact. energy: -0.586 local terms energy: -86.770795 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -214.204965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.204965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.246629 (E_RNA) where: Base-Base interactions energy: -136.666 where: short stacking energy: -65.884 Base-Backbone interact. energy: -0.138 local terms energy: -77.442162 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.042 (S_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: 161 Temperature: 0.900000 Total energy: -394.519286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.519286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.531998 (E_RNA) where: Base-Base interactions energy: -269.744 where: short stacking energy: -123.655 Base-Backbone interact. energy: 0.625 local terms energy: -125.413168 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.013 (S_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: 161 Temperature: 0.950000 Total energy: -317.632405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.632405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.747951 (E_RNA) where: Base-Base interactions energy: -195.929 where: short stacking energy: -98.282 Base-Backbone interact. energy: -0.884 local terms energy: -120.935126 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -330.625909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.625909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.757540 (E_RNA) where: Base-Base interactions energy: -215.611 where: short stacking energy: -110.055 Base-Backbone interact. energy: -1.115 local terms energy: -114.032216 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.132 (S_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: 161 Temperature: 1.050000 Total energy: -280.954218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.954218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.204095 (E_RNA) where: Base-Base interactions energy: -170.517 where: short stacking energy: -94.527 Base-Backbone interact. energy: -0.108 local terms energy: -110.578672 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.250 (S_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: 161 Temperature: 1.100000 Total energy: -267.312955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.312955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.406577 (E_RNA) where: Base-Base interactions energy: -152.293 where: short stacking energy: -79.383 Base-Backbone interact. energy: -0.779 local terms energy: -114.334043 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.094 (S_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: 161 Temperature: 1.150000 Total energy: -242.687307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.687307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.723425 (E_RNA) where: Base-Base interactions energy: -140.040 where: short stacking energy: -71.924 Base-Backbone interact. energy: 0.841 local terms energy: -103.525009 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.036 (S_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: 161 Temperature: 1.200000 Total energy: -257.510617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.510617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.576156 (E_RNA) where: Base-Base interactions energy: -145.874 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.211 local terms energy: -111.491286 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -257.225375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.225375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.707065 (E_RNA) where: Base-Base interactions energy: -166.437 where: short stacking energy: -73.848 Base-Backbone interact. energy: -0.214 local terms energy: -92.056279 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -218.423323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.423323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.611565 (E_RNA) where: Base-Base interactions energy: -129.558 where: short stacking energy: -59.125 Base-Backbone interact. energy: 0.351 local terms energy: -89.403712 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -214.200763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.200763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.264409 (E_RNA) where: Base-Base interactions energy: -118.364 where: short stacking energy: -46.317 Base-Backbone interact. energy: -0.094 local terms energy: -95.806142 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.064 (S_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: 162 Temperature: 0.900000 Total energy: -398.429897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.429897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.493703 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -113.330 Base-Backbone interact. energy: -0.414 local terms energy: -135.716918 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.064 (S_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: 162 Temperature: 0.950000 Total energy: -318.066159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.066159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.122046 (E_RNA) where: Base-Base interactions energy: -198.049 where: short stacking energy: -97.298 Base-Backbone interact. energy: -0.185 local terms energy: -119.887871 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -330.673322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.673322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.372995 (E_RNA) where: Base-Base interactions energy: -200.656 where: short stacking energy: -111.662 Base-Backbone interact. energy: -0.168 local terms energy: -130.548694 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.700 (S_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: 162 Temperature: 1.050000 Total energy: -285.649130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.649130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.845435 (E_RNA) where: Base-Base interactions energy: -181.612 where: short stacking energy: -88.322 Base-Backbone interact. energy: -0.533 local terms energy: -103.700830 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.196 (S_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: 162 Temperature: 1.100000 Total energy: -251.536521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.536521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.602974 (E_RNA) where: Base-Base interactions energy: -148.558 where: short stacking energy: -80.461 Base-Backbone interact. energy: -0.347 local terms energy: -102.697631 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -240.230351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.230351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.354708 (E_RNA) where: Base-Base interactions energy: -138.595 where: short stacking energy: -70.966 Base-Backbone interact. energy: -1.732 local terms energy: -100.027813 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.124 (S_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: 162 Temperature: 1.200000 Total energy: -258.208826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.208826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.368676 (E_RNA) where: Base-Base interactions energy: -149.817 where: short stacking energy: -78.014 Base-Backbone interact. energy: -0.116 local terms energy: -108.435727 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -253.683567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.683567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.789644 (E_RNA) where: Base-Base interactions energy: -143.757 where: short stacking energy: -76.825 Base-Backbone interact. energy: -0.180 local terms energy: -109.853188 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -237.020699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.020699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.115374 (E_RNA) where: Base-Base interactions energy: -138.929 where: short stacking energy: -63.392 Base-Backbone interact. energy: -0.228 local terms energy: -97.957408 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -221.462495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.462495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.011180 (E_RNA) where: Base-Base interactions energy: -125.599 where: short stacking energy: -55.520 Base-Backbone interact. energy: -0.602 local terms energy: -95.810372 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.549 (S_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: 163 Temperature: 0.900000 Total energy: -403.859745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.859745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.164868 (E_RNA) where: Base-Base interactions energy: -265.866 where: short stacking energy: -116.767 Base-Backbone interact. energy: 0.710 local terms energy: -139.008052 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -333.069854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.069854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.209792 (E_RNA) where: Base-Base interactions energy: -202.557 where: short stacking energy: -104.514 Base-Backbone interact. energy: -0.274 local terms energy: -130.378762 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.140 (S_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: 163 Temperature: 1.000000 Total energy: -325.876881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.876881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.031221 (E_RNA) where: Base-Base interactions energy: -198.607 where: short stacking energy: -103.454 Base-Backbone interact. energy: -0.240 local terms energy: -127.184294 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.154 (S_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: 163 Temperature: 1.050000 Total energy: -276.269246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.269246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.693993 (E_RNA) where: Base-Base interactions energy: -160.785 where: short stacking energy: -84.322 Base-Backbone interact. energy: -0.172 local terms energy: -115.737226 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.425 (S_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: 163 Temperature: 1.100000 Total energy: -268.151982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.151982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.219308 (E_RNA) where: Base-Base interactions energy: -155.548 where: short stacking energy: -78.741 Base-Backbone interact. energy: -0.085 local terms energy: -112.586081 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.067 (S_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: 163 Temperature: 1.150000 Total energy: -252.859340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.859340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.914104 (E_RNA) where: Base-Base interactions energy: -151.314 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.368 local terms energy: -101.232664 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.055 (S_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: 163 Temperature: 1.200000 Total energy: -243.387627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.387627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.387627 (E_RNA) where: Base-Base interactions energy: -143.244 where: short stacking energy: -61.613 Base-Backbone interact. energy: -0.809 local terms energy: -99.333978 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -239.277986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.277986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.322189 (E_RNA) where: Base-Base interactions energy: -130.093 where: short stacking energy: -63.381 Base-Backbone interact. energy: 1.321 local terms energy: -110.549998 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -247.566791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.566791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.769224 (E_RNA) where: Base-Base interactions energy: -150.766 where: short stacking energy: -84.543 Base-Backbone interact. energy: -0.434 local terms energy: -96.568653 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -219.852656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.852656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.959423 (E_RNA) where: Base-Base interactions energy: -131.478 where: short stacking energy: -59.281 Base-Backbone interact. energy: 1.032 local terms energy: -89.512885 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.107 (S_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: 164 Temperature: 0.900000 Total energy: -395.138319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.138319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.274547 (E_RNA) where: Base-Base interactions energy: -262.949 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.511 local terms energy: -131.814317 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -348.648146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.648146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.750244 (E_RNA) where: Base-Base interactions energy: -212.348 where: short stacking energy: -113.112 Base-Backbone interact. energy: -3.601 local terms energy: -132.800646 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -269.711156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.711156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.795072 (E_RNA) where: Base-Base interactions energy: -148.537 where: short stacking energy: -79.090 Base-Backbone interact. energy: -0.242 local terms energy: -121.015942 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -313.296228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.296228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.502235 (E_RNA) where: Base-Base interactions energy: -189.046 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.241 local terms energy: -124.215538 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -269.701213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.701213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.744252 (E_RNA) where: Base-Base interactions energy: -169.812 where: short stacking energy: -76.218 Base-Backbone interact. energy: -0.736 local terms energy: -99.196155 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.043 (S_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: 164 Temperature: 1.150000 Total energy: -241.727809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.727809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.764248 (E_RNA) where: Base-Base interactions energy: -133.073 where: short stacking energy: -63.596 Base-Backbone interact. energy: -0.164 local terms energy: -108.527385 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.036 (S_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: 164 Temperature: 1.200000 Total energy: -256.636973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.636973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.962694 (E_RNA) where: Base-Base interactions energy: -157.587 where: short stacking energy: -77.081 Base-Backbone interact. energy: -0.731 local terms energy: -98.645074 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -242.569758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.569758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.813530 (E_RNA) where: Base-Base interactions energy: -145.298 where: short stacking energy: -63.099 Base-Backbone interact. energy: -0.811 local terms energy: -96.704249 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -223.682819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.682819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.827000 (E_RNA) where: Base-Base interactions energy: -141.979 where: short stacking energy: -65.833 Base-Backbone interact. energy: 2.327 local terms energy: -84.175206 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -216.810089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.810089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838742 (E_RNA) where: Base-Base interactions energy: -131.701 where: short stacking energy: -57.268 Base-Backbone interact. energy: 2.956 local terms energy: -88.093322 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.029 (S_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: 165 Temperature: 0.900000 Total energy: -401.873083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.873083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.873083 (E_RNA) where: Base-Base interactions energy: -272.113 where: short stacking energy: -110.384 Base-Backbone interact. energy: -1.495 local terms energy: -128.265019 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -351.485508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.485508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.961922 (E_RNA) where: Base-Base interactions energy: -215.506 where: short stacking energy: -119.838 Base-Backbone interact. energy: -0.254 local terms energy: -136.201916 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.476 (S_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: 165 Temperature: 1.000000 Total energy: -285.489386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.489386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.632983 (E_RNA) where: Base-Base interactions energy: -163.633 where: short stacking energy: -91.193 Base-Backbone interact. energy: -0.132 local terms energy: -121.867347 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -293.251410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.251410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.260844 (E_RNA) where: Base-Base interactions energy: -184.874 where: short stacking energy: -83.737 Base-Backbone interact. energy: -0.539 local terms energy: -107.848656 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -266.058344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.058344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.064280 (E_RNA) where: Base-Base interactions energy: -153.719 where: short stacking energy: -80.609 Base-Backbone interact. energy: -0.720 local terms energy: -111.625429 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -256.068169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.068169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.328168 (E_RNA) where: Base-Base interactions energy: -147.468 where: short stacking energy: -76.934 Base-Backbone interact. energy: 1.464 local terms energy: -110.324256 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -247.249713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.249713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.665407 (E_RNA) where: Base-Base interactions energy: -153.485 where: short stacking energy: -74.164 Base-Backbone interact. energy: -0.451 local terms energy: -93.729196 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.416 (S_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: 165 Temperature: 1.250000 Total energy: -237.678692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.678692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.693989 (E_RNA) where: Base-Base interactions energy: -151.707 where: short stacking energy: -62.761 Base-Backbone interact. energy: 0.160 local terms energy: -86.146867 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -232.813057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.813057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.114784 (E_RNA) where: Base-Base interactions energy: -133.586 where: short stacking energy: -63.051 Base-Backbone interact. energy: -0.250 local terms energy: -99.279369 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -220.297945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.297945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.593655 (E_RNA) where: Base-Base interactions energy: -136.836 where: short stacking energy: -56.532 Base-Backbone interact. energy: -0.233 local terms energy: -83.525095 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.296 (S_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: 166 Temperature: 0.900000 Total energy: -402.566682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.566682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.900892 (E_RNA) where: Base-Base interactions energy: -273.394 where: short stacking energy: -112.433 Base-Backbone interact. energy: -0.919 local terms energy: -128.588159 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -339.601500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.601500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.398909 (E_RNA) where: Base-Base interactions energy: -209.961 where: short stacking energy: -110.603 Base-Backbone interact. energy: -0.849 local terms energy: -129.589457 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.797 (S_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: 166 Temperature: 1.000000 Total energy: -303.114454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.114454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.354875 (E_RNA) where: Base-Base interactions energy: -201.120 where: short stacking energy: -110.399 Base-Backbone interact. energy: -0.347 local terms energy: -101.888350 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.240 (S_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: 166 Temperature: 1.050000 Total energy: -279.617305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.617305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.617305 (E_RNA) where: Base-Base interactions energy: -159.076 where: short stacking energy: -91.472 Base-Backbone interact. energy: -0.329 local terms energy: -120.212851 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -260.074445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.074445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.103998 (E_RNA) where: Base-Base interactions energy: -152.607 where: short stacking energy: -81.808 Base-Backbone interact. energy: 1.575 local terms energy: -109.072607 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.030 (S_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: 166 Temperature: 1.150000 Total energy: -253.027072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.027072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.267049 (E_RNA) where: Base-Base interactions energy: -153.045 where: short stacking energy: -71.426 Base-Backbone interact. energy: -0.946 local terms energy: -99.276802 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. 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: -264.743867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.743867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.925653 (E_RNA) where: Base-Base interactions energy: -153.816 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.212 local terms energy: -110.897730 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.182 (S_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: 166 Temperature: 1.250000 Total energy: -235.015513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.015513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.278183 (E_RNA) where: Base-Base interactions energy: -144.821 where: short stacking energy: -69.575 Base-Backbone interact. energy: -0.569 local terms energy: -89.887762 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -225.443426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.443426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.588348 (E_RNA) where: Base-Base interactions energy: -147.683 where: short stacking energy: -64.938 Base-Backbone interact. energy: -0.568 local terms energy: -77.338076 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -10.771 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -224.433026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.433026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.668317 (E_RNA) where: Base-Base interactions energy: -126.077 where: short stacking energy: -57.335 Base-Backbone interact. energy: -0.122 local terms energy: -98.469026 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.235 (S_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: 167 Temperature: 0.900000 Total energy: -389.385012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.385012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.630050 (E_RNA) where: Base-Base interactions energy: -253.967 where: short stacking energy: -112.742 Base-Backbone interact. energy: -1.430 local terms energy: -134.232159 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.245 (S_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: 167 Temperature: 0.950000 Total energy: -310.856576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.856576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.377749 (E_RNA) where: Base-Base interactions energy: -183.949 where: short stacking energy: -89.122 Base-Backbone interact. energy: -1.224 local terms energy: -126.205566 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -321.212028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.212028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.436684 (E_RNA) where: Base-Base interactions energy: -187.850 where: short stacking energy: -96.234 Base-Backbone interact. energy: -0.729 local terms energy: -132.857540 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.225 (S_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: 167 Temperature: 1.050000 Total energy: -283.445467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.445467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.982293 (E_RNA) where: Base-Base interactions energy: -162.323 where: short stacking energy: -78.677 Base-Backbone interact. energy: 0.826 local terms energy: -122.485686 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.537 (S_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: 167 Temperature: 1.100000 Total energy: -264.167229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.167229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.323391 (E_RNA) where: Base-Base interactions energy: -161.706 where: short stacking energy: -69.705 Base-Backbone interact. energy: -0.600 local terms energy: -102.017471 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.156 (S_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: 167 Temperature: 1.150000 Total energy: -257.571610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.571610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.591370 (E_RNA) where: Base-Base interactions energy: -143.029 where: short stacking energy: -72.578 Base-Backbone interact. energy: -0.179 local terms energy: -114.383558 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. 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: -244.947912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.947912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.058536 (E_RNA) where: Base-Base interactions energy: -144.270 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.249 local terms energy: -100.538818 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.111 (S_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: 167 Temperature: 1.250000 Total energy: -233.639737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.639737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.827414 (E_RNA) where: Base-Base interactions energy: -132.759 where: short stacking energy: -67.449 Base-Backbone interact. energy: -2.163 local terms energy: -98.905551 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -216.809852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.809852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.923344 (E_RNA) where: Base-Base interactions energy: -130.430 where: short stacking energy: -45.373 Base-Backbone interact. energy: 0.264 local terms energy: -86.757602 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -220.326983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.326983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.336673 (E_RNA) where: Base-Base interactions energy: -124.059 where: short stacking energy: -50.796 Base-Backbone interact. energy: -0.918 local terms energy: -95.360034 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.010 (S_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: 168 Temperature: 0.900000 Total energy: -398.662359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.662359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.875650 (E_RNA) where: Base-Base interactions energy: -274.358 where: short stacking energy: -121.253 Base-Backbone interact. energy: -0.546 local terms energy: -123.971377 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.213 (S_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: 168 Temperature: 0.950000 Total energy: -282.926377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.926377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.043736 (E_RNA) where: Base-Base interactions energy: -164.978 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.532 local terms energy: -117.533869 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -321.438387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.438387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.569042 (E_RNA) where: Base-Base interactions energy: -194.124 where: short stacking energy: -104.823 Base-Backbone interact. energy: -0.935 local terms energy: -126.510135 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.131 (S_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: 168 Temperature: 1.050000 Total energy: -285.113170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.113170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.267880 (E_RNA) where: Base-Base interactions energy: -167.447 where: short stacking energy: -84.836 Base-Backbone interact. energy: -0.228 local terms energy: -117.592619 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -246.539113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.539113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.539113 (E_RNA) where: Base-Base interactions energy: -138.371 where: short stacking energy: -67.383 Base-Backbone interact. energy: -1.006 local terms energy: -107.162554 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -11.775 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: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -238.930501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.930501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.038098 (E_RNA) where: Base-Base interactions energy: -139.161 where: short stacking energy: -59.745 Base-Backbone interact. energy: 0.262 local terms energy: -100.138740 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -238.700689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.700689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.921340 (E_RNA) where: Base-Base interactions energy: -140.944 where: short stacking energy: -67.358 Base-Backbone interact. energy: 0.456 local terms energy: -98.433435 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.221 (S_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: 168 Temperature: 1.250000 Total energy: -228.904268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.904268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.300889 (E_RNA) where: Base-Base interactions energy: -137.801 where: short stacking energy: -57.047 Base-Backbone interact. energy: -1.434 local terms energy: -90.065707 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -239.327113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.327113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.534675 (E_RNA) where: Base-Base interactions energy: -147.013 where: short stacking energy: -68.506 Base-Backbone interact. energy: 0.948 local terms energy: -93.469822 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -219.246442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.246442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.658289 (E_RNA) where: Base-Base interactions energy: -144.826 where: short stacking energy: -66.460 Base-Backbone interact. energy: -0.522 local terms energy: -74.309979 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.412 (S_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: 169 Temperature: 0.900000 Total energy: -386.046647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.046647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.084382 (E_RNA) where: Base-Base interactions energy: -260.724 where: short stacking energy: -109.994 Base-Backbone interact. energy: -1.466 local terms energy: -123.894119 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -335.266927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.266927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.323625 (E_RNA) where: Base-Base interactions energy: -201.156 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.133 local terms energy: -134.034578 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.057 (S_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: 169 Temperature: 1.000000 Total energy: -286.445023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.445023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.466551 (E_RNA) where: Base-Base interactions energy: -169.315 where: short stacking energy: -75.197 Base-Backbone interact. energy: 0.311 local terms energy: -117.462604 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.022 (S_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: 169 Temperature: 1.050000 Total energy: -267.670403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.670403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.670403 (E_RNA) where: Base-Base interactions energy: -152.638 where: short stacking energy: -81.100 Base-Backbone interact. energy: 0.437 local terms energy: -115.468867 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -258.521747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.521747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.552710 (E_RNA) where: Base-Base interactions energy: -147.735 where: short stacking energy: -69.074 Base-Backbone interact. energy: -0.512 local terms energy: -110.305191 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.031 (S_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: 169 Temperature: 1.150000 Total energy: -248.656795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.656795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.804840 (E_RNA) where: Base-Base interactions energy: -140.755 where: short stacking energy: -67.305 Base-Backbone interact. energy: 1.499 local terms energy: -109.548652 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. 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: -238.079015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.079015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.185599 (E_RNA) where: Base-Base interactions energy: -129.703 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.164 local terms energy: -108.318057 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -232.562166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.562166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.581029 (E_RNA) where: Base-Base interactions energy: -133.079 where: short stacking energy: -69.847 Base-Backbone interact. energy: -0.847 local terms energy: -98.654537 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -205.932610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.932610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.167115 (E_RNA) where: Base-Base interactions energy: -120.052 where: short stacking energy: -53.549 Base-Backbone interact. energy: 0.344 local terms energy: -86.459950 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -220.851514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.851514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.948261 (E_RNA) where: Base-Base interactions energy: -137.981 where: short stacking energy: -57.698 Base-Backbone interact. energy: -0.288 local terms energy: -82.679050 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.097 (S_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: 170 Temperature: 0.900000 Total energy: -383.553234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.553234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.710707 (E_RNA) where: Base-Base interactions energy: -253.282 where: short stacking energy: -118.305 Base-Backbone interact. energy: -1.008 local terms energy: -129.420603 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -346.608088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.608088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.824738 (E_RNA) where: Base-Base interactions energy: -209.217 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.045 local terms energy: -137.563471 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.217 (S_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: 170 Temperature: 1.000000 Total energy: -289.559029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.559029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.577216 (E_RNA) where: Base-Base interactions energy: -173.054 where: short stacking energy: -92.754 Base-Backbone interact. energy: -0.125 local terms energy: -116.397620 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -274.975704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.975704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.117914 (E_RNA) where: Base-Base interactions energy: -155.786 where: short stacking energy: -80.680 Base-Backbone interact. energy: -0.390 local terms energy: -118.941149 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.142 (S_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: 170 Temperature: 1.100000 Total energy: -259.301179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.301179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.563787 (E_RNA) where: Base-Base interactions energy: -144.705 where: short stacking energy: -64.243 Base-Backbone interact. energy: -0.594 local terms energy: -114.264807 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.263 (S_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: 170 Temperature: 1.150000 Total energy: -255.322350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.322350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.543830 (E_RNA) where: Base-Base interactions energy: -156.764 where: short stacking energy: -67.457 Base-Backbone interact. energy: 1.118 local terms energy: -99.897506 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. 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: -239.433818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.433818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.493833 (E_RNA) where: Base-Base interactions energy: -141.607 where: short stacking energy: -59.178 Base-Backbone interact. energy: -0.426 local terms energy: -97.461686 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -230.165109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.165109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.432617 (E_RNA) where: Base-Base interactions energy: -129.359 where: short stacking energy: -60.568 Base-Backbone interact. energy: -3.130 local terms energy: -97.943203 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -227.195742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.195742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.712648 (E_RNA) where: Base-Base interactions energy: -140.553 where: short stacking energy: -64.654 Base-Backbone interact. energy: -0.431 local terms energy: -86.729261 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -229.100549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.100549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.297610 (E_RNA) where: Base-Base interactions energy: -146.462 where: short stacking energy: -72.806 Base-Backbone interact. energy: -1.472 local terms energy: -81.363548 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.197 (S_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: 171 Temperature: 0.900000 Total energy: -389.832363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.832363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.546171 (E_RNA) where: Base-Base interactions energy: -254.384 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.877 local terms energy: -135.285567 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -336.239114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.239114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.457717 (E_RNA) where: Base-Base interactions energy: -213.601 where: short stacking energy: -92.968 Base-Backbone interact. energy: -1.779 local terms energy: -121.078549 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.219 (S_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: 171 Temperature: 1.000000 Total energy: -281.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.439659 (E_RNA) where: Base-Base interactions energy: -160.358 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.462 local terms energy: -120.618903 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -305.423453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.423453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.423453 (E_RNA) where: Base-Base interactions energy: -184.581 where: short stacking energy: -86.265 Base-Backbone interact. energy: -0.176 local terms energy: -120.666794 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -264.762327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.762327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.250116 (E_RNA) where: Base-Base interactions energy: -157.923 where: short stacking energy: -83.905 Base-Backbone interact. energy: -0.250 local terms energy: -107.076709 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.488 (S_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: 171 Temperature: 1.150000 Total energy: -250.588057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.588057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.934755 (E_RNA) where: Base-Base interactions energy: -149.298 where: short stacking energy: -79.843 Base-Backbone interact. energy: -0.480 local terms energy: -101.156175 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.347 (S_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: 171 Temperature: 1.200000 Total energy: -244.291037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.291037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.684408 (E_RNA) where: Base-Base interactions energy: -150.697 where: short stacking energy: -64.069 Base-Backbone interact. energy: -0.819 local terms energy: -93.168090 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -233.620324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.620324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.642868 (E_RNA) where: Base-Base interactions energy: -146.598 where: short stacking energy: -73.018 Base-Backbone interact. energy: -0.819 local terms energy: -86.225923 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -227.503230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.503230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.690154 (E_RNA) where: Base-Base interactions energy: -144.868 where: short stacking energy: -58.312 Base-Backbone interact. energy: -0.947 local terms energy: -81.875455 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -261.977426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.977426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.063695 (E_RNA) where: Base-Base interactions energy: -154.210 where: short stacking energy: -83.889 Base-Backbone interact. energy: -1.347 local terms energy: -106.506753 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.086 (S_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: 172 Temperature: 0.900000 Total energy: -388.315286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.315286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.366443 (E_RNA) where: Base-Base interactions energy: -247.352 where: short stacking energy: -115.831 Base-Backbone interact. energy: -0.942 local terms energy: -140.072814 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -330.909959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.909959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.909959 (E_RNA) where: Base-Base interactions energy: -207.109 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.140 local terms energy: -123.661412 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -340.142974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.142974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.528760 (E_RNA) where: Base-Base interactions energy: -211.056 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.774 local terms energy: -128.698509 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.386 (S_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: 172 Temperature: 1.050000 Total energy: -271.607022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.607022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.044342 (E_RNA) where: Base-Base interactions energy: -154.925 where: short stacking energy: -85.478 Base-Backbone interact. energy: -0.383 local terms energy: -116.736784 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.437 (S_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: 172 Temperature: 1.100000 Total energy: -254.024657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.024657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.085382 (E_RNA) where: Base-Base interactions energy: -150.707 where: short stacking energy: -79.218 Base-Backbone interact. energy: -0.381 local terms energy: -102.998251 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.061 (S_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: 172 Temperature: 1.150000 Total energy: -269.493867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.493867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.773044 (E_RNA) where: Base-Base interactions energy: -156.030 where: short stacking energy: -81.564 Base-Backbone interact. energy: -0.144 local terms energy: -113.599464 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.279 (S_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: 172 Temperature: 1.200000 Total energy: -248.776656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.776656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.124669 (E_RNA) where: Base-Base interactions energy: -146.304 where: short stacking energy: -74.870 Base-Backbone interact. energy: -0.395 local terms energy: -102.425370 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -231.428229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.428229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.800237 (E_RNA) where: Base-Base interactions energy: -134.530 where: short stacking energy: -61.863 Base-Backbone interact. energy: -0.461 local terms energy: -96.809883 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -235.680936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.680936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.324694 (E_RNA) where: Base-Base interactions energy: -139.083 where: short stacking energy: -75.696 Base-Backbone interact. energy: -1.130 local terms energy: -96.111358 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -216.161202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.161202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.216653 (E_RNA) where: Base-Base interactions energy: -133.269 where: short stacking energy: -53.243 Base-Backbone interact. energy: 3.643 local terms energy: -86.590617 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.055 (S_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: 173 Temperature: 0.900000 Total energy: -376.909948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.909948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.041502 (E_RNA) where: Base-Base interactions energy: -247.857 where: short stacking energy: -106.038 Base-Backbone interact. energy: -1.233 local terms energy: -127.951329 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -334.588818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.588818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.614138 (E_RNA) where: Base-Base interactions energy: -198.526 where: short stacking energy: -104.913 Base-Backbone interact. energy: -0.077 local terms energy: -136.011786 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -325.744857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.744857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.048619 (E_RNA) where: Base-Base interactions energy: -211.593 where: short stacking energy: -99.107 Base-Backbone interact. energy: -0.472 local terms energy: -113.984335 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.304 (S_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: 173 Temperature: 1.050000 Total energy: -283.122667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.122667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.122667 (E_RNA) where: Base-Base interactions energy: -168.886 where: short stacking energy: -89.830 Base-Backbone interact. energy: -0.787 local terms energy: -113.449285 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -22.002 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: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -273.191839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.191839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.361298 (E_RNA) where: Base-Base interactions energy: -166.589 where: short stacking energy: -84.386 Base-Backbone interact. energy: -0.196 local terms energy: -106.576421 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.169 (S_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: 173 Temperature: 1.150000 Total energy: -252.832250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.832250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.147180 (E_RNA) where: Base-Base interactions energy: -147.174 where: short stacking energy: -67.017 Base-Backbone interact. energy: -1.215 local terms energy: -104.758900 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. 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: -238.906116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.906116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.972336 (E_RNA) where: Base-Base interactions energy: -146.899 where: short stacking energy: -65.913 Base-Backbone interact. energy: -0.154 local terms energy: -91.919351 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.066 (S_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: 173 Temperature: 1.250000 Total energy: -222.820944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.820944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.971001 (E_RNA) where: Base-Base interactions energy: -128.427 where: short stacking energy: -54.883 Base-Backbone interact. energy: -0.172 local terms energy: -94.372264 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -212.781446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.781446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.802579 (E_RNA) where: Base-Base interactions energy: -126.666 where: short stacking energy: -50.995 Base-Backbone interact. energy: 0.001 local terms energy: -86.137229 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -235.809241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.809241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.240549 (E_RNA) where: Base-Base interactions energy: -141.508 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.366 local terms energy: -94.367065 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.431 (S_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: 174 Temperature: 0.900000 Total energy: -400.923746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.923746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.267354 (E_RNA) where: Base-Base interactions energy: -271.407 where: short stacking energy: -121.665 Base-Backbone interact. energy: 2.963 local terms energy: -132.823414 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -355.636440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.636440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.836244 (E_RNA) where: Base-Base interactions energy: -214.155 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.007 local terms energy: -141.673328 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.200 (S_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: 174 Temperature: 1.000000 Total energy: -281.226026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.226026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.913997 (E_RNA) where: Base-Base interactions energy: -157.856 where: short stacking energy: -87.985 Base-Backbone interact. energy: 0.536 local terms energy: -124.594216 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -300.887601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.887601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.204729 (E_RNA) where: Base-Base interactions energy: -187.434 where: short stacking energy: -84.235 Base-Backbone interact. energy: -0.429 local terms energy: -113.341518 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -303.387591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.387591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.453865 (E_RNA) where: Base-Base interactions energy: -187.222 where: short stacking energy: -98.072 Base-Backbone interact. energy: -0.635 local terms energy: -115.597058 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.066 (S_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: 174 Temperature: 1.150000 Total energy: -254.206926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.206926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.761210 (E_RNA) where: Base-Base interactions energy: -144.769 where: short stacking energy: -77.046 Base-Backbone interact. energy: -0.443 local terms energy: -109.549735 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -233.817409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.817409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.431073 (E_RNA) where: Base-Base interactions energy: -130.644 where: short stacking energy: -63.544 Base-Backbone interact. energy: -0.115 local terms energy: -103.672677 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -240.003301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.003301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.578643 (E_RNA) where: Base-Base interactions energy: -128.574 where: short stacking energy: -65.837 Base-Backbone interact. energy: -0.120 local terms energy: -111.884770 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -234.289293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.289293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.516989 (E_RNA) where: Base-Base interactions energy: -147.956 where: short stacking energy: -62.389 Base-Backbone interact. energy: 0.135 local terms energy: -86.696052 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -214.248120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.248120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.839658 (E_RNA) where: Base-Base interactions energy: -133.628 where: short stacking energy: -67.530 Base-Backbone interact. energy: 0.715 local terms energy: -81.926710 where: bonds (distance) C4'-P energy: -10.780 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.592 (S_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: 175 Temperature: 0.900000 Total energy: -399.525285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.525285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.615915 (E_RNA) where: Base-Base interactions energy: -269.864 where: short stacking energy: -125.514 Base-Backbone interact. energy: 0.053 local terms energy: -129.805097 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -350.294288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.294288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.434773 (E_RNA) where: Base-Base interactions energy: -217.786 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.163 local terms energy: -132.486054 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.140 (S_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: 175 Temperature: 1.000000 Total energy: -279.990811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.990811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.997490 (E_RNA) where: Base-Base interactions energy: -167.025 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.515 local terms energy: -112.457759 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.007 (S_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: 175 Temperature: 1.050000 Total energy: -304.668570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.668570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.103873 (E_RNA) where: Base-Base interactions energy: -174.402 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.542 local terms energy: -130.160648 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -316.297786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.297786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.648037 (E_RNA) where: Base-Base interactions energy: -194.688 where: short stacking energy: -91.020 Base-Backbone interact. energy: -0.247 local terms energy: -121.713410 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.350 (S_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: 175 Temperature: 1.150000 Total energy: -267.582484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.582484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.963061 (E_RNA) where: Base-Base interactions energy: -174.238 where: short stacking energy: -82.005 Base-Backbone interact. energy: -0.280 local terms energy: -93.444871 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -271.420776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.420776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.572620 (E_RNA) where: Base-Base interactions energy: -165.433 where: short stacking energy: -84.406 Base-Backbone interact. energy: -0.700 local terms energy: -105.439158 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -244.435916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.435916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.756863 (E_RNA) where: Base-Base interactions energy: -138.950 where: short stacking energy: -69.057 Base-Backbone interact. energy: -0.315 local terms energy: -105.492663 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -234.745209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.745209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.354595 (E_RNA) where: Base-Base interactions energy: -137.836 where: short stacking energy: -68.328 Base-Backbone interact. energy: 2.168 local terms energy: -99.686915 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -224.503453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.503453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.900999 (E_RNA) where: Base-Base interactions energy: -138.075 where: short stacking energy: -62.913 Base-Backbone interact. energy: -0.262 local terms energy: -86.564151 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -8.309 Dist. restrs. and SS energy: 0.398 (S_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: 176 Temperature: 0.900000 Total energy: -421.053160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.053160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.347134 (E_RNA) where: Base-Base interactions energy: -277.093 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.480 local terms energy: -143.773715 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -346.903034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.903034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.009314 (E_RNA) where: Base-Base interactions energy: -218.374 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.156 local terms energy: -128.478557 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -329.191364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.191364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.253594 (E_RNA) where: Base-Base interactions energy: -202.237 where: short stacking energy: -97.359 Base-Backbone interact. energy: -0.283 local terms energy: -126.733702 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.062 (S_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: 176 Temperature: 1.050000 Total energy: -303.322966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.322966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.585640 (E_RNA) where: Base-Base interactions energy: -167.080 where: short stacking energy: -95.892 Base-Backbone interact. energy: -0.757 local terms energy: -135.748480 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -298.080035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.080035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.281889 (E_RNA) where: Base-Base interactions energy: -176.720 where: short stacking energy: -83.942 Base-Backbone interact. energy: -0.109 local terms energy: -121.453078 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.202 (S_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: 176 Temperature: 1.150000 Total energy: -255.922355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.922355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.156773 (E_RNA) where: Base-Base interactions energy: -147.687 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.317 local terms energy: -108.153473 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -250.608169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.608169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.621853 (E_RNA) where: Base-Base interactions energy: -147.414 where: short stacking energy: -72.371 Base-Backbone interact. energy: -0.482 local terms energy: -102.725852 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -239.015265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.015265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.360698 (E_RNA) where: Base-Base interactions energy: -137.534 where: short stacking energy: -68.262 Base-Backbone interact. energy: -0.114 local terms energy: -101.712896 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -238.581365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.581365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.981077 (E_RNA) where: Base-Base interactions energy: -145.617 where: short stacking energy: -84.358 Base-Backbone interact. energy: -0.151 local terms energy: -93.212256 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -14.723 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -215.465832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.465832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.581471 (E_RNA) where: Base-Base interactions energy: -139.293 where: short stacking energy: -49.230 Base-Backbone interact. energy: 1.557 local terms energy: -77.845552 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.116 (S_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: 177 Temperature: 0.900000 Total energy: -402.844807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.844807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.096101 (E_RNA) where: Base-Base interactions energy: -275.194 where: short stacking energy: -115.445 Base-Backbone interact. energy: 0.937 local terms energy: -128.838961 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. 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: -320.909897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.909897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.057395 (E_RNA) where: Base-Base interactions energy: -184.404 where: short stacking energy: -91.237 Base-Backbone interact. energy: -0.207 local terms energy: -136.446431 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. 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: -348.477204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.477204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.658949 (E_RNA) where: Base-Base interactions energy: -209.800 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.825 local terms energy: -138.034427 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -292.903218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.903218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.918060 (E_RNA) where: Base-Base interactions energy: -179.649 where: short stacking energy: -99.153 Base-Backbone interact. energy: 2.226 local terms energy: -115.494820 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -269.772539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.772539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.971248 (E_RNA) where: Base-Base interactions energy: -170.056 where: short stacking energy: -89.897 Base-Backbone interact. energy: 0.339 local terms energy: -100.253894 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.199 (S_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: 177 Temperature: 1.150000 Total energy: -263.632968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.632968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.833390 (E_RNA) where: Base-Base interactions energy: -148.281 where: short stacking energy: -72.558 Base-Backbone interact. energy: -1.459 local terms energy: -114.093511 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -248.179147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.179147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.591360 (E_RNA) where: Base-Base interactions energy: -149.534 where: short stacking energy: -66.865 Base-Backbone interact. energy: 0.461 local terms energy: -99.518774 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -247.344395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.344395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.746663 (E_RNA) where: Base-Base interactions energy: -146.083 where: short stacking energy: -73.104 Base-Backbone interact. energy: -0.378 local terms energy: -101.285224 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -224.857924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.857924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.012661 (E_RNA) where: Base-Base interactions energy: -130.505 where: short stacking energy: -60.946 Base-Backbone interact. energy: 2.339 local terms energy: -96.846381 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -223.287786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.287786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.539650 (E_RNA) where: Base-Base interactions energy: -133.630 where: short stacking energy: -64.968 Base-Backbone interact. energy: -0.002 local terms energy: -89.908392 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.252 (S_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: 178 Temperature: 0.900000 Total energy: -415.327336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.327336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.428779 (E_RNA) where: Base-Base interactions energy: -276.179 where: short stacking energy: -134.794 Base-Backbone interact. energy: 0.384 local terms energy: -139.634287 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. 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: -317.587930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.587930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.710229 (E_RNA) where: Base-Base interactions energy: -182.530 where: short stacking energy: -91.935 Base-Backbone interact. energy: -1.012 local terms energy: -134.168015 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. 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: -335.029440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.029440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.345285 (E_RNA) where: Base-Base interactions energy: -207.068 where: short stacking energy: -113.826 Base-Backbone interact. energy: 0.618 local terms energy: -128.896035 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -280.585507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.585507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.096490 (E_RNA) where: Base-Base interactions energy: -167.864 where: short stacking energy: -89.520 Base-Backbone interact. energy: -0.420 local terms energy: -112.812532 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -263.171157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.171157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.207988 (E_RNA) where: Base-Base interactions energy: -161.755 where: short stacking energy: -77.155 Base-Backbone interact. energy: -0.312 local terms energy: -101.140901 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.037 (S_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: 178 Temperature: 1.150000 Total energy: -250.489786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.489786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.597801 (E_RNA) where: Base-Base interactions energy: -154.009 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.202 local terms energy: -96.386484 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -246.817172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.817172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.026612 (E_RNA) where: Base-Base interactions energy: -141.217 where: short stacking energy: -69.897 Base-Backbone interact. energy: -0.160 local terms energy: -105.649330 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.209 (S_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: 178 Temperature: 1.250000 Total energy: -238.532446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.532446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.724596 (E_RNA) where: Base-Base interactions energy: -130.831 where: short stacking energy: -57.512 Base-Backbone interact. energy: -0.519 local terms energy: -107.374487 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -222.648821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.648821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.549332 (E_RNA) where: Base-Base interactions energy: -128.737 where: short stacking energy: -53.597 Base-Backbone interact. energy: 0.364 local terms energy: -95.176944 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -220.236948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.236948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.311856 (E_RNA) where: Base-Base interactions energy: -128.804 where: short stacking energy: -70.601 Base-Backbone interact. energy: 1.233 local terms energy: -92.741141 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.075 (S_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: 179 Temperature: 0.900000 Total energy: -400.740194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.740194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.740194 (E_RNA) where: Base-Base interactions energy: -270.697 where: short stacking energy: -124.946 Base-Backbone interact. energy: -0.438 local terms energy: -129.604854 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -31.805 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -335.961293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.961293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.300116 (E_RNA) where: Base-Base interactions energy: -201.482 where: short stacking energy: -108.193 Base-Backbone interact. energy: -1.261 local terms energy: -133.556400 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -314.704411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.704411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.885311 (E_RNA) where: Base-Base interactions energy: -194.356 where: short stacking energy: -107.018 Base-Backbone interact. energy: -0.436 local terms energy: -120.093472 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.181 (S_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: 179 Temperature: 1.050000 Total energy: -265.423140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.423140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.772043 (E_RNA) where: Base-Base interactions energy: -155.342 where: short stacking energy: -78.971 Base-Backbone interact. energy: 1.197 local terms energy: -111.627044 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -263.625690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.625690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.648908 (E_RNA) where: Base-Base interactions energy: -161.361 where: short stacking energy: -77.634 Base-Backbone interact. energy: -0.562 local terms energy: -101.726850 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.023 (S_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: 179 Temperature: 1.150000 Total energy: -263.940910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.940910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.079812 (E_RNA) where: Base-Base interactions energy: -156.597 where: short stacking energy: -69.049 Base-Backbone interact. energy: -1.383 local terms energy: -106.099784 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -244.785056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.785056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.912371 (E_RNA) where: Base-Base interactions energy: -137.172 where: short stacking energy: -66.562 Base-Backbone interact. energy: -0.423 local terms energy: -107.317893 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -240.347489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.347489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.476435 (E_RNA) where: Base-Base interactions energy: -141.184 where: short stacking energy: -60.527 Base-Backbone interact. energy: -0.774 local terms energy: -98.519239 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -223.444674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.444674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.830912 (E_RNA) where: Base-Base interactions energy: -128.327 where: short stacking energy: -65.752 Base-Backbone interact. energy: -0.074 local terms energy: -96.429982 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -221.633766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.633766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.807925 (E_RNA) where: Base-Base interactions energy: -130.458 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.673 local terms energy: -90.677430 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 0.174 (S_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: 180 Temperature: 0.900000 Total energy: -397.977312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.977312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.046025 (E_RNA) where: Base-Base interactions energy: -259.619 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.517 local terms energy: -137.910017 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -347.235151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.235151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.611615 (E_RNA) where: Base-Base interactions energy: -216.382 where: short stacking energy: -108.037 Base-Backbone interact. energy: -0.033 local terms energy: -131.197180 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -321.113496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.113496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.714427 (E_RNA) where: Base-Base interactions energy: -196.162 where: short stacking energy: -106.607 Base-Backbone interact. energy: -0.459 local terms energy: -125.093042 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.601 (S_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: 180 Temperature: 1.050000 Total energy: -278.580762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.580762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.135169 (E_RNA) where: Base-Base interactions energy: -167.100 where: short stacking energy: -93.988 Base-Backbone interact. energy: 0.986 local terms energy: -113.020665 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -261.061431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.061431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.488101 (E_RNA) where: Base-Base interactions energy: -160.081 where: short stacking energy: -66.125 Base-Backbone interact. energy: -0.214 local terms energy: -101.193818 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.427 (S_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: -246.861409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.861409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.879655 (E_RNA) where: Base-Base interactions energy: -154.425 where: short stacking energy: -73.134 Base-Backbone interact. energy: 1.631 local terms energy: -94.085541 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. 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: -250.913052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.913052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.092408 (E_RNA) where: Base-Base interactions energy: -152.911 where: short stacking energy: -73.146 Base-Backbone interact. energy: -0.289 local terms energy: -97.892342 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. 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: -244.800957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.800957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.916249 (E_RNA) where: Base-Base interactions energy: -136.506 where: short stacking energy: -57.111 Base-Backbone interact. energy: 0.520 local terms energy: -108.930289 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -232.247761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.247761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.541588 (E_RNA) where: Base-Base interactions energy: -137.502 where: short stacking energy: -60.122 Base-Backbone interact. energy: -1.134 local terms energy: -93.904960 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -216.526925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.526925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.859433 (E_RNA) where: Base-Base interactions energy: -117.761 where: short stacking energy: -48.885 Base-Backbone interact. energy: -0.163 local terms energy: -98.935704 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.333 (S_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: 181 Temperature: 0.900000 Total energy: -399.311547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.311547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.343879 (E_RNA) where: Base-Base interactions energy: -261.307 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.922 local terms energy: -137.114700 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -354.895741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.895741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.408115 (E_RNA) where: Base-Base interactions energy: -216.347 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.110 local terms energy: -138.951459 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -312.875182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.875182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.911626 (E_RNA) where: Base-Base interactions energy: -179.967 where: short stacking energy: -96.330 Base-Backbone interact. energy: -0.383 local terms energy: -132.561538 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -274.803782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.803782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.819649 (E_RNA) where: Base-Base interactions energy: -167.129 where: short stacking energy: -87.085 Base-Backbone interact. energy: 1.359 local terms energy: -109.049754 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -249.360900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.360900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.468586 (E_RNA) where: Base-Base interactions energy: -151.167 where: short stacking energy: -76.110 Base-Backbone interact. energy: -0.067 local terms energy: -98.234979 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.108 (S_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: -266.833103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.833103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.051915 (E_RNA) where: Base-Base interactions energy: -152.604 where: short stacking energy: -88.478 Base-Backbone interact. energy: -0.611 local terms energy: -113.836006 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. 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: -243.874020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.874020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.912066 (E_RNA) where: Base-Base interactions energy: -150.713 where: short stacking energy: -70.868 Base-Backbone interact. energy: -1.205 local terms energy: -91.994731 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -222.348298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.348298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.508067 (E_RNA) where: Base-Base interactions energy: -120.691 where: short stacking energy: -59.834 Base-Backbone interact. energy: -2.049 local terms energy: -99.767927 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -233.631279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.631279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.237060 (E_RNA) where: Base-Base interactions energy: -143.947 where: short stacking energy: -66.397 Base-Backbone interact. energy: 0.699 local terms energy: -90.988851 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -223.814237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.814237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.939671 (E_RNA) where: Base-Base interactions energy: -125.247 where: short stacking energy: -62.955 Base-Backbone interact. energy: 1.618 local terms energy: -100.310515 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.125 (S_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: 182 Temperature: 0.900000 Total energy: -387.290128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.290128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.676433 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.908 local terms energy: -139.790419 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -356.700691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.700691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.722213 (E_RNA) where: Base-Base interactions energy: -226.232 where: short stacking energy: -115.672 Base-Backbone interact. energy: -0.007 local terms energy: -130.482294 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.022 (S_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: 182 Temperature: 1.000000 Total energy: -290.844309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.844309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.844309 (E_RNA) where: Base-Base interactions energy: -175.167 where: short stacking energy: -94.670 Base-Backbone interact. energy: -0.262 local terms energy: -115.414589 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -26.111 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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -326.164307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.164307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.525378 (E_RNA) where: Base-Base interactions energy: -210.617 where: short stacking energy: -107.088 Base-Backbone interact. energy: -0.319 local terms energy: -115.589603 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -267.422580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.422580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.699677 (E_RNA) where: Base-Base interactions energy: -162.555 where: short stacking energy: -73.347 Base-Backbone interact. energy: 3.422 local terms energy: -108.566778 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.277 (S_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: -250.643154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.643154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.121105 (E_RNA) where: Base-Base interactions energy: -145.970 where: short stacking energy: -80.404 Base-Backbone interact. energy: 2.021 local terms energy: -107.171763 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. 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: -249.056594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.056594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.313699 (E_RNA) where: Base-Base interactions energy: -150.231 where: short stacking energy: -69.272 Base-Backbone interact. energy: -0.719 local terms energy: -98.364609 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -231.998643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.998643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.093965 (E_RNA) where: Base-Base interactions energy: -131.893 where: short stacking energy: -64.848 Base-Backbone interact. energy: -0.802 local terms energy: -99.399345 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -219.202304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.202304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.287800 (E_RNA) where: Base-Base interactions energy: -127.608 where: short stacking energy: -58.807 Base-Backbone interact. energy: 1.524 local terms energy: -93.203871 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -218.498119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.498119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.900467 (E_RNA) where: Base-Base interactions energy: -134.665 where: short stacking energy: -62.167 Base-Backbone interact. energy: 1.936 local terms energy: -86.171153 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.402 (S_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: 183 Temperature: 0.900000 Total energy: -398.569409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.569409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.935549 (E_RNA) where: Base-Base interactions energy: -272.069 where: short stacking energy: -114.930 Base-Backbone interact. energy: 0.127 local terms energy: -126.992765 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. 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: -345.392154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.392154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.519309 (E_RNA) where: Base-Base interactions energy: -214.779 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.112 local terms energy: -130.628714 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.127 (S_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: 183 Temperature: 1.000000 Total energy: -285.745639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.745639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.749464 (E_RNA) where: Base-Base interactions energy: -175.463 where: short stacking energy: -85.875 Base-Backbone interact. energy: 0.605 local terms energy: -110.891793 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.004 (S_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: 183 Temperature: 1.050000 Total energy: -306.344843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.344843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.861314 (E_RNA) where: Base-Base interactions energy: -194.294 where: short stacking energy: -96.682 Base-Backbone interact. energy: -0.039 local terms energy: -112.528483 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -262.989791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.989791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.069364 (E_RNA) where: Base-Base interactions energy: -154.688 where: short stacking energy: -81.867 Base-Backbone interact. energy: -0.659 local terms energy: -107.723228 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.080 (S_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: -266.381919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.381919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.121479 (E_RNA) where: Base-Base interactions energy: -170.885 where: short stacking energy: -89.150 Base-Backbone interact. energy: -0.592 local terms energy: -95.644441 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. 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: -242.549678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.549678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.653894 (E_RNA) where: Base-Base interactions energy: -148.581 where: short stacking energy: -78.411 Base-Backbone interact. energy: -0.701 local terms energy: -93.371671 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.104 (S_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: 183 Temperature: 1.250000 Total energy: -218.824143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.824143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.071061 (E_RNA) where: Base-Base interactions energy: -126.883 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.736 local terms energy: -91.452245 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -218.750410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.750410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.760467 (E_RNA) where: Base-Base interactions energy: -137.317 where: short stacking energy: -57.355 Base-Backbone interact. energy: -1.225 local terms energy: -80.218523 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -208.798058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.798058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.611113 (E_RNA) where: Base-Base interactions energy: -123.120 where: short stacking energy: -49.369 Base-Backbone interact. energy: 2.603 local terms energy: -89.093650 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.813 (S_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: 184 Temperature: 0.900000 Total energy: -401.995165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.995165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.110546 (E_RNA) where: Base-Base interactions energy: -268.275 where: short stacking energy: -123.799 Base-Backbone interact. energy: 0.470 local terms energy: -134.305597 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. 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: -336.691481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.691481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.802109 (E_RNA) where: Base-Base interactions energy: -201.668 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.141 local terms energy: -134.993160 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. 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: -337.683932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.683932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.960483 (E_RNA) where: Base-Base interactions energy: -220.220 where: short stacking energy: -113.108 Base-Backbone interact. energy: -0.253 local terms energy: -117.487952 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -265.341956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.341956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.769421 (E_RNA) where: Base-Base interactions energy: -152.633 where: short stacking energy: -72.535 Base-Backbone interact. energy: -0.155 local terms energy: -112.981575 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.427 (S_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: -290.376777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.376777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.008267 (E_RNA) where: Base-Base interactions energy: -179.630 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.638 local terms energy: -110.740060 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.631 (S_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: 184 Temperature: 1.150000 Total energy: -280.898056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.898056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.503127 (E_RNA) where: Base-Base interactions energy: -165.854 where: short stacking energy: -70.011 Base-Backbone interact. energy: -0.098 local terms energy: -115.550561 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -259.411824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.411824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.809070 (E_RNA) where: Base-Base interactions energy: -166.255 where: short stacking energy: -77.163 Base-Backbone interact. energy: 0.866 local terms energy: -94.420137 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -2.085 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -235.867265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.867265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.057090 (E_RNA) where: Base-Base interactions energy: -139.910 where: short stacking energy: -60.742 Base-Backbone interact. energy: -0.998 local terms energy: -95.149245 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -218.430013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.430013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.640398 (E_RNA) where: Base-Base interactions energy: -131.228 where: short stacking energy: -46.419 Base-Backbone interact. energy: -0.668 local terms energy: -86.744255 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -204.949310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.949310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.318539 (E_RNA) where: Base-Base interactions energy: -116.129 where: short stacking energy: -53.561 Base-Backbone interact. energy: -0.632 local terms energy: -88.558000 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.369 (S_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: 185 Temperature: 0.900000 Total energy: -398.968895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.968895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.169648 (E_RNA) where: Base-Base interactions energy: -272.795 where: short stacking energy: -124.014 Base-Backbone interact. energy: -1.620 local terms energy: -124.754148 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. 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: -348.658283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.658283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.691798 (E_RNA) where: Base-Base interactions energy: -214.888 where: short stacking energy: -123.934 Base-Backbone interact. energy: -0.104 local terms energy: -133.699480 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. 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: -330.247472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.247472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.283217 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -110.931 Base-Backbone interact. energy: 0.005 local terms energy: -129.756712 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -329.505257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.505257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.844923 (E_RNA) where: Base-Base interactions energy: -212.570 where: short stacking energy: -101.238 Base-Backbone interact. energy: -0.167 local terms energy: -117.107670 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -280.829575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.829575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.253094 (E_RNA) where: Base-Base interactions energy: -163.946 where: short stacking energy: -83.221 Base-Backbone interact. energy: -0.098 local terms energy: -117.209643 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.424 (S_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: 185 Temperature: 1.150000 Total energy: -279.868168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.868168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.933063 (E_RNA) where: Base-Base interactions energy: -166.736 where: short stacking energy: -83.984 Base-Backbone interact. energy: -0.485 local terms energy: -112.711737 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -243.718910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.718910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.754836 (E_RNA) where: Base-Base interactions energy: -144.505 where: short stacking energy: -63.580 Base-Backbone interact. energy: 0.148 local terms energy: -99.398468 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -248.951957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.951957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.366949 (E_RNA) where: Base-Base interactions energy: -148.483 where: short stacking energy: -68.847 Base-Backbone interact. energy: -0.694 local terms energy: -100.189431 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -225.577060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.577060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.679969 (E_RNA) where: Base-Base interactions energy: -125.575 where: short stacking energy: -50.049 Base-Backbone interact. energy: -0.301 local terms energy: -99.804002 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -222.808071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.808071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.822769 (E_RNA) where: Base-Base interactions energy: -125.343 where: short stacking energy: -60.085 Base-Backbone interact. energy: -0.419 local terms energy: -98.060807 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 1.015 (S_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: 186 Temperature: 0.900000 Total energy: -399.432157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.432157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.630708 (E_RNA) where: Base-Base interactions energy: -263.995 where: short stacking energy: -120.152 Base-Backbone interact. energy: 1.017 local terms energy: -136.652919 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. 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: -343.211812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.211812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.686739 (E_RNA) where: Base-Base interactions energy: -217.842 where: short stacking energy: -117.044 Base-Backbone interact. energy: -0.275 local terms energy: -125.569099 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -338.797041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.797041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.562978 (E_RNA) where: Base-Base interactions energy: -213.488 where: short stacking energy: -105.641 Base-Backbone interact. energy: -0.151 local terms energy: -125.924406 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. 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: -322.783290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.783290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.825384 (E_RNA) where: Base-Base interactions energy: -192.697 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.665 local terms energy: -129.463913 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -273.343789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.343789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.383672 (E_RNA) where: Base-Base interactions energy: -159.332 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.192 local terms energy: -113.859349 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -254.277001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.277001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.786596 (E_RNA) where: Base-Base interactions energy: -145.745 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.162 local terms energy: -109.879897 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -258.986592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.986592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.877801 (E_RNA) where: Base-Base interactions energy: -163.347 where: short stacking energy: -80.882 Base-Backbone interact. energy: -1.083 local terms energy: -95.447552 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 0.891 (S_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: 186 Temperature: 1.250000 Total energy: -220.042684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.042684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.158723 (E_RNA) where: Base-Base interactions energy: -131.745 where: short stacking energy: -61.161 Base-Backbone interact. energy: -0.858 local terms energy: -87.555515 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -7.325 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -220.727696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.727696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.022285 (E_RNA) where: Base-Base interactions energy: -118.022 where: short stacking energy: -43.084 Base-Backbone interact. energy: 0.186 local terms energy: -103.187013 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -212.961148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.961148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.448587 (E_RNA) where: Base-Base interactions energy: -125.947 where: short stacking energy: -61.306 Base-Backbone interact. energy: 0.440 local terms energy: -87.941847 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.487 (S_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: 187 Temperature: 0.900000 Total energy: -396.316968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.316968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.378605 (E_RNA) where: Base-Base interactions energy: -270.395 where: short stacking energy: -116.369 Base-Backbone interact. energy: 0.498 local terms energy: -126.482144 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. 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: -352.255436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.255436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.420103 (E_RNA) where: Base-Base interactions energy: -212.123 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.134 local terms energy: -140.162899 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -328.401733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.401733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.893173 (E_RNA) where: Base-Base interactions energy: -205.992 where: short stacking energy: -106.192 Base-Backbone interact. energy: -1.125 local terms energy: -121.776593 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -263.091489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.091489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.158946 (E_RNA) where: Base-Base interactions energy: -161.409 where: short stacking energy: -83.239 Base-Backbone interact. energy: -0.300 local terms energy: -101.449710 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -269.338946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.338946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.591039 (E_RNA) where: Base-Base interactions energy: -153.350 where: short stacking energy: -85.596 Base-Backbone interact. energy: -0.205 local terms energy: -116.036616 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.252 (S_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: 187 Temperature: 1.150000 Total energy: -267.927781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.927781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.078251 (E_RNA) where: Base-Base interactions energy: -159.172 where: short stacking energy: -74.963 Base-Backbone interact. energy: -1.017 local terms energy: -107.889468 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -239.826081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.826081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.998031 (E_RNA) where: Base-Base interactions energy: -135.328 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.186 local terms energy: -104.484596 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -243.738531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.738531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.814886 (E_RNA) where: Base-Base interactions energy: -142.490 where: short stacking energy: -68.511 Base-Backbone interact. energy: 0.175 local terms energy: -101.499792 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -231.795228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.795228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.857295 (E_RNA) where: Base-Base interactions energy: -134.718 where: short stacking energy: -63.317 Base-Backbone interact. energy: 1.817 local terms energy: -98.956793 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -215.596019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.596019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.596019 (E_RNA) where: Base-Base interactions energy: -116.028 where: short stacking energy: -50.522 Base-Backbone interact. energy: 0.904 local terms energy: -100.472078 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -402.702274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.702274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.774399 (E_RNA) where: Base-Base interactions energy: -269.018 where: short stacking energy: -112.158 Base-Backbone interact. energy: -0.636 local terms energy: -133.120502 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. 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: -349.849065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.849065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.291956 (E_RNA) where: Base-Base interactions energy: -210.321 where: short stacking energy: -120.894 Base-Backbone interact. energy: -0.354 local terms energy: -139.617015 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -312.441197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.441197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.824919 (E_RNA) where: Base-Base interactions energy: -192.048 where: short stacking energy: -93.154 Base-Backbone interact. energy: -0.480 local terms energy: -120.296406 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -273.541967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.541967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.847854 (E_RNA) where: Base-Base interactions energy: -167.733 where: short stacking energy: -81.705 Base-Backbone interact. energy: 0.710 local terms energy: -106.824936 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -289.093969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.093969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.214135 (E_RNA) where: Base-Base interactions energy: -167.923 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.501 local terms energy: -120.789888 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.120 (S_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: 188 Temperature: 1.150000 Total energy: -275.683026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.683026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.083922 (E_RNA) where: Base-Base interactions energy: -169.610 where: short stacking energy: -89.782 Base-Backbone interact. energy: -0.456 local terms energy: -106.017961 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -243.198414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.198414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.321045 (E_RNA) where: Base-Base interactions energy: -139.213 where: short stacking energy: -68.386 Base-Backbone interact. energy: -0.216 local terms energy: -103.892038 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -242.363702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.363702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.033955 (E_RNA) where: Base-Base interactions energy: -156.043 where: short stacking energy: -75.602 Base-Backbone interact. energy: -0.293 local terms energy: -86.698221 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -227.531932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.531932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.158966 (E_RNA) where: Base-Base interactions energy: -135.112 where: short stacking energy: -67.985 Base-Backbone interact. energy: 1.664 local terms energy: -94.711161 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -216.044911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.044911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.199725 (E_RNA) where: Base-Base interactions energy: -135.225 where: short stacking energy: -67.176 Base-Backbone interact. energy: 0.328 local terms energy: -81.302910 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.155 (S_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: 189 Temperature: 0.900000 Total energy: -404.096962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.096962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.382600 (E_RNA) where: Base-Base interactions energy: -276.721 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.496 local terms energy: -127.165220 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.286 (S_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: 189 Temperature: 0.950000 Total energy: -345.857356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.857356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.709071 (E_RNA) where: Base-Base interactions energy: -208.737 where: short stacking energy: -109.621 Base-Backbone interact. energy: -0.086 local terms energy: -137.885885 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -329.791816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.791816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.814431 (E_RNA) where: Base-Base interactions energy: -204.217 where: short stacking energy: -108.232 Base-Backbone interact. energy: -0.446 local terms energy: -125.150939 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -287.925402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.925402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.976714 (E_RNA) where: Base-Base interactions energy: -163.814 where: short stacking energy: -88.266 Base-Backbone interact. energy: 0.022 local terms energy: -124.185407 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -269.934483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.934483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.014736 (E_RNA) where: Base-Base interactions energy: -158.146 where: short stacking energy: -76.434 Base-Backbone interact. energy: -1.079 local terms energy: -110.789926 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -254.521450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.521450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.548998 (E_RNA) where: Base-Base interactions energy: -151.586 where: short stacking energy: -68.087 Base-Backbone interact. energy: -0.708 local terms energy: -102.255216 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -242.445087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.445087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.619709 (E_RNA) where: Base-Base interactions energy: -147.594 where: short stacking energy: -70.022 Base-Backbone interact. energy: -0.445 local terms energy: -94.581077 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.175 (S_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: 189 Temperature: 1.250000 Total energy: -249.254427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.254427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.471751 (E_RNA) where: Base-Base interactions energy: -144.127 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.465 local terms energy: -104.880156 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -221.971542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.971542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.543091 (E_RNA) where: Base-Base interactions energy: -129.177 where: short stacking energy: -49.483 Base-Backbone interact. energy: 0.782 local terms energy: -94.148116 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -215.407798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.407798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.576037 (E_RNA) where: Base-Base interactions energy: -126.182 where: short stacking energy: -55.754 Base-Backbone interact. energy: -0.486 local terms energy: -88.907657 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.168 (S_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: 190 Temperature: 0.900000 Total energy: -396.598522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.598522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.679832 (E_RNA) where: Base-Base interactions energy: -266.124 where: short stacking energy: -123.305 Base-Backbone interact. energy: -1.521 local terms energy: -129.034930 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.081 (S_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: 190 Temperature: 0.950000 Total energy: -362.222693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.222693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.426481 (E_RNA) where: Base-Base interactions energy: -230.980 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.054 local terms energy: -131.391711 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -310.245302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.245302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.640693 (E_RNA) where: Base-Base interactions energy: -193.245 where: short stacking energy: -97.770 Base-Backbone interact. energy: -0.333 local terms energy: -117.062588 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.395 (S_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: 190 Temperature: 1.050000 Total energy: -306.693672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.693672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.709989 (E_RNA) where: Base-Base interactions energy: -186.616 where: short stacking energy: -98.355 Base-Backbone interact. energy: 2.416 local terms energy: -122.510302 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.016 (S_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: 190 Temperature: 1.100000 Total energy: -264.841266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.841266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.121950 (E_RNA) where: Base-Base interactions energy: -152.335 where: short stacking energy: -77.321 Base-Backbone interact. energy: -1.747 local terms energy: -111.040345 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -257.070886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.070886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.268472 (E_RNA) where: Base-Base interactions energy: -148.592 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.091 local terms energy: -108.585463 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -242.187879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.187879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.428215 (E_RNA) where: Base-Base interactions energy: -147.635 where: short stacking energy: -69.435 Base-Backbone interact. energy: -0.672 local terms energy: -94.121413 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -244.783635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.783635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.783635 (E_RNA) where: Base-Base interactions energy: -143.923 where: short stacking energy: -64.494 Base-Backbone interact. energy: -0.125 local terms energy: -100.735155 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -226.748814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.748814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.987425 (E_RNA) where: Base-Base interactions energy: -139.663 where: short stacking energy: -56.716 Base-Backbone interact. energy: -0.443 local terms energy: -86.882053 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -210.275473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.275473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.767637 (E_RNA) where: Base-Base interactions energy: -126.223 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.165 local terms energy: -84.379890 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.492 (S_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: 191 Temperature: 0.900000 Total energy: -395.988588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.988588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.495998 (E_RNA) where: Base-Base interactions energy: -254.000 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.576 local terms energy: -141.920423 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.507 (S_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: 191 Temperature: 0.950000 Total energy: -366.867134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.867134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.136135 (E_RNA) where: Base-Base interactions energy: -233.499 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.195 local terms energy: -133.442620 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -297.417703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.417703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.650326 (E_RNA) where: Base-Base interactions energy: -181.081 where: short stacking energy: -90.172 Base-Backbone interact. energy: -0.038 local terms energy: -116.531395 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.233 (S_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: 191 Temperature: 1.050000 Total energy: -319.187645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.187645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.199307 (E_RNA) where: Base-Base interactions energy: -192.682 where: short stacking energy: -100.095 Base-Backbone interact. energy: -0.041 local terms energy: -126.476305 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.012 (S_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: 191 Temperature: 1.100000 Total energy: -268.359592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.359592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.517295 (E_RNA) where: Base-Base interactions energy: -150.630 where: short stacking energy: -63.438 Base-Backbone interact. energy: -1.135 local terms energy: -116.751892 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -254.104397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.104397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.440377 (E_RNA) where: Base-Base interactions energy: -152.730 where: short stacking energy: -85.618 Base-Backbone interact. energy: -0.409 local terms energy: -101.301715 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -241.141922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.141922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.211075 (E_RNA) where: Base-Base interactions energy: -139.736 where: short stacking energy: -65.719 Base-Backbone interact. energy: 0.099 local terms energy: -101.574228 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -13.099 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -235.888489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.888489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.930677 (E_RNA) where: Base-Base interactions energy: -145.828 where: short stacking energy: -75.622 Base-Backbone interact. energy: -0.621 local terms energy: -89.481998 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -228.165353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.165353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.618465 (E_RNA) where: Base-Base interactions energy: -120.948 where: short stacking energy: -51.063 Base-Backbone interact. energy: -1.150 local terms energy: -106.520402 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -225.972368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.972368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.233437 (E_RNA) where: Base-Base interactions energy: -137.145 where: short stacking energy: -54.728 Base-Backbone interact. energy: -0.258 local terms energy: -88.830364 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.261 (S_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: 192 Temperature: 0.900000 Total energy: -386.880302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.880302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.993919 (E_RNA) where: Base-Base interactions energy: -256.490 where: short stacking energy: -108.220 Base-Backbone interact. energy: -1.098 local terms energy: -129.406408 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -338.711644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.711644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.735509 (E_RNA) where: Base-Base interactions energy: -211.329 where: short stacking energy: -120.671 Base-Backbone interact. energy: -0.757 local terms energy: -126.649001 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -293.874740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.874740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.929797 (E_RNA) where: Base-Base interactions energy: -166.409 where: short stacking energy: -90.723 Base-Backbone interact. energy: -0.113 local terms energy: -127.407623 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.055 (S_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: 192 Temperature: 1.050000 Total energy: -288.583201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.583201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.658678 (E_RNA) where: Base-Base interactions energy: -163.809 where: short stacking energy: -88.827 Base-Backbone interact. energy: -0.710 local terms energy: -124.139186 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -282.159811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.159811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.162474 (E_RNA) where: Base-Base interactions energy: -168.368 where: short stacking energy: -85.518 Base-Backbone interact. energy: -0.168 local terms energy: -113.626771 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.003 (S_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: 192 Temperature: 1.150000 Total energy: -265.323440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.323440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.661265 (E_RNA) where: Base-Base interactions energy: -167.822 where: short stacking energy: -72.810 Base-Backbone interact. energy: -0.485 local terms energy: -97.353825 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -246.288221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.288221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.326490 (E_RNA) where: Base-Base interactions energy: -155.798 where: short stacking energy: -68.081 Base-Backbone interact. energy: 0.938 local terms energy: -91.466145 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.038 (S_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: 192 Temperature: 1.250000 Total energy: -219.387626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.387626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.636062 (E_RNA) where: Base-Base interactions energy: -126.783 where: short stacking energy: -56.462 Base-Backbone interact. energy: -1.844 local terms energy: -91.008438 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -225.123697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.123697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.404778 (E_RNA) where: Base-Base interactions energy: -134.011 where: short stacking energy: -68.152 Base-Backbone interact. energy: 0.166 local terms energy: -91.560476 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -220.320076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.320076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.322588 (E_RNA) where: Base-Base interactions energy: -134.812 where: short stacking energy: -70.591 Base-Backbone interact. energy: -0.145 local terms energy: -85.365506 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.003 (S_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: 193 Temperature: 0.900000 Total energy: -389.576716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.576716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.776882 (E_RNA) where: Base-Base interactions energy: -259.005 where: short stacking energy: -109.111 Base-Backbone interact. energy: -0.001 local terms energy: -130.770628 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -335.968969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.968969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.033841 (E_RNA) where: Base-Base interactions energy: -225.897 where: short stacking energy: -105.393 Base-Backbone interact. energy: -0.090 local terms energy: -110.046290 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -287.149391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.149391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.349221 (E_RNA) where: Base-Base interactions energy: -174.603 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.377 local terms energy: -112.368974 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -282.448646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.448646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.526800 (E_RNA) where: Base-Base interactions energy: -162.235 where: short stacking energy: -81.283 Base-Backbone interact. energy: -0.173 local terms energy: -120.118504 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -270.298957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.298957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.756573 (E_RNA) where: Base-Base interactions energy: -153.901 where: short stacking energy: -79.764 Base-Backbone interact. energy: -0.019 local terms energy: -116.836894 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.458 (S_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: 193 Temperature: 1.150000 Total energy: -261.146389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.146389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.210966 (E_RNA) where: Base-Base interactions energy: -152.867 where: short stacking energy: -73.035 Base-Backbone interact. energy: -0.804 local terms energy: -107.539616 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -236.457245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.457245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.568538 (E_RNA) where: Base-Base interactions energy: -141.269 where: short stacking energy: -60.652 Base-Backbone interact. energy: -0.961 local terms energy: -94.338723 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -238.374640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.374640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.376799 (E_RNA) where: Base-Base interactions energy: -144.661 where: short stacking energy: -70.041 Base-Backbone interact. energy: -0.362 local terms energy: -93.354011 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -210.571171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.571171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.797929 (E_RNA) where: Base-Base interactions energy: -121.996 where: short stacking energy: -56.875 Base-Backbone interact. energy: -0.500 local terms energy: -88.302185 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -211.172257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.172257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.374290 (E_RNA) where: Base-Base interactions energy: -131.487 where: short stacking energy: -61.857 Base-Backbone interact. energy: -0.366 local terms energy: -79.522133 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.202 (S_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: 194 Temperature: 0.900000 Total energy: -384.369562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.369562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.373117 (E_RNA) where: Base-Base interactions energy: -249.760 where: short stacking energy: -116.395 Base-Backbone interact. energy: -0.896 local terms energy: -133.717147 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.004 (S_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: 194 Temperature: 0.950000 Total energy: -340.197364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.197364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.307359 (E_RNA) where: Base-Base interactions energy: -209.382 where: short stacking energy: -115.700 Base-Backbone interact. energy: -0.212 local terms energy: -130.712553 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.110 (S_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: 194 Temperature: 1.000000 Total energy: -279.943328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.943328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.142552 (E_RNA) where: Base-Base interactions energy: -172.881 where: short stacking energy: -82.058 Base-Backbone interact. energy: -0.099 local terms energy: -107.162624 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -288.006679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.006679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.674011 (E_RNA) where: Base-Base interactions energy: -158.808 where: short stacking energy: -86.409 Base-Backbone interact. energy: -0.487 local terms energy: -129.379424 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.667 (S_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: 194 Temperature: 1.100000 Total energy: -292.125507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.125507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.189576 (E_RNA) where: Base-Base interactions energy: -187.898 where: short stacking energy: -87.446 Base-Backbone interact. energy: -0.340 local terms energy: -103.951110 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.064 (S_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: 194 Temperature: 1.150000 Total energy: -255.912959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.912959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.225810 (E_RNA) where: Base-Base interactions energy: -137.237 where: short stacking energy: -74.717 Base-Backbone interact. energy: 0.486 local terms energy: -119.475286 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -252.698512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.698512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.296546 (E_RNA) where: Base-Base interactions energy: -145.544 where: short stacking energy: -77.924 Base-Backbone interact. energy: -0.160 local terms energy: -107.592693 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -260.204549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.204549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.553388 (E_RNA) where: Base-Base interactions energy: -154.134 where: short stacking energy: -77.604 Base-Backbone interact. energy: -1.269 local terms energy: -105.150076 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -223.527491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.527491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.080568 (E_RNA) where: Base-Base interactions energy: -121.795 where: short stacking energy: -54.317 Base-Backbone interact. energy: -1.340 local terms energy: -100.945882 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -234.872418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.872418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.246623 (E_RNA) where: Base-Base interactions energy: -141.880 where: short stacking energy: -58.842 Base-Backbone interact. energy: 2.011 local terms energy: -95.377653 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 0.374 (S_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: 195 Temperature: 0.900000 Total energy: -406.919671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.919671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.236957 (E_RNA) where: Base-Base interactions energy: -278.605 where: short stacking energy: -123.754 Base-Backbone interact. energy: 0.309 local terms energy: -128.940616 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.317 (S_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: 195 Temperature: 0.950000 Total energy: -328.088540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.088540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.251885 (E_RNA) where: Base-Base interactions energy: -196.118 where: short stacking energy: -104.688 Base-Backbone interact. energy: -1.052 local terms energy: -131.081970 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.163 (S_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: 195 Temperature: 1.000000 Total energy: -279.534755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.534755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.692282 (E_RNA) where: Base-Base interactions energy: -157.317 where: short stacking energy: -78.189 Base-Backbone interact. energy: -0.839 local terms energy: -121.536102 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.158 (S_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: 195 Temperature: 1.050000 Total energy: -292.729425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.729425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.729425 (E_RNA) where: Base-Base interactions energy: -181.415 where: short stacking energy: -73.170 Base-Backbone interact. energy: -0.198 local terms energy: -111.116122 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -267.403496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.403496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.521984 (E_RNA) where: Base-Base interactions energy: -146.005 where: short stacking energy: -81.012 Base-Backbone interact. energy: -0.294 local terms energy: -121.222975 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.118 (S_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: 195 Temperature: 1.150000 Total energy: -256.982143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.982143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.988180 (E_RNA) where: Base-Base interactions energy: -150.927 where: short stacking energy: -68.253 Base-Backbone interact. energy: -0.061 local terms energy: -105.999718 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -244.572685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.572685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.982888 (E_RNA) where: Base-Base interactions energy: -143.126 where: short stacking energy: -63.296 Base-Backbone interact. energy: 2.704 local terms energy: -104.560958 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -244.679792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.679792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.150995 (E_RNA) where: Base-Base interactions energy: -142.710 where: short stacking energy: -72.857 Base-Backbone interact. energy: -0.290 local terms energy: -102.150642 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -208.069021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.069021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.131079 (E_RNA) where: Base-Base interactions energy: -123.164 where: short stacking energy: -46.313 Base-Backbone interact. energy: -0.830 local terms energy: -84.137195 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -215.332480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.332480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.460350 (E_RNA) where: Base-Base interactions energy: -139.034 where: short stacking energy: -57.005 Base-Backbone interact. energy: 1.245 local terms energy: -77.671544 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.128 (S_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: 196 Temperature: 0.900000 Total energy: -397.939923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.939923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.074652 (E_RNA) where: Base-Base interactions energy: -269.629 where: short stacking energy: -114.665 Base-Backbone interact. energy: -0.564 local terms energy: -127.881997 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.135 (S_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: 196 Temperature: 0.950000 Total energy: -313.546919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.546919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.079525 (E_RNA) where: Base-Base interactions energy: -196.459 where: short stacking energy: -113.231 Base-Backbone interact. energy: -0.998 local terms energy: -116.622779 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.533 (S_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: 196 Temperature: 1.000000 Total energy: -309.151124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.151124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.174498 (E_RNA) where: Base-Base interactions energy: -203.751 where: short stacking energy: -86.181 Base-Backbone interact. energy: -0.873 local terms energy: -104.549803 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -304.003310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.003310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.241266 (E_RNA) where: Base-Base interactions energy: -186.850 where: short stacking energy: -89.723 Base-Backbone interact. energy: -0.326 local terms energy: -117.065063 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.238 (S_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: 196 Temperature: 1.100000 Total energy: -275.052304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.052304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.179195 (E_RNA) where: Base-Base interactions energy: -166.519 where: short stacking energy: -86.624 Base-Backbone interact. energy: -0.557 local terms energy: -108.103667 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.127 (S_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: 196 Temperature: 1.150000 Total energy: -279.968091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.968091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.302321 (E_RNA) where: Base-Base interactions energy: -166.393 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.010 local terms energy: -113.898711 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -244.407592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.407592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.582066 (E_RNA) where: Base-Base interactions energy: -135.159 where: short stacking energy: -64.288 Base-Backbone interact. energy: -0.288 local terms energy: -109.134955 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.174 (S_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: 196 Temperature: 1.250000 Total energy: -242.797255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.797255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.908288 (E_RNA) where: Base-Base interactions energy: -131.962 where: short stacking energy: -64.756 Base-Backbone interact. energy: -0.125 local terms energy: -110.820498 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -229.673465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.673465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.908930 (E_RNA) where: Base-Base interactions energy: -146.132 where: short stacking energy: -65.215 Base-Backbone interact. energy: -0.188 local terms energy: -83.589180 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -220.246442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.246442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.334248 (E_RNA) where: Base-Base interactions energy: -134.523 where: short stacking energy: -66.404 Base-Backbone interact. energy: 1.410 local terms energy: -87.220713 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.088 (S_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: 197 Temperature: 0.900000 Total energy: -403.725724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.725724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.725724 (E_RNA) where: Base-Base interactions energy: -269.357 where: short stacking energy: -122.164 Base-Backbone interact. energy: -0.827 local terms energy: -133.542285 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -338.442322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.442322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.549236 (E_RNA) where: Base-Base interactions energy: -215.056 where: short stacking energy: -90.670 Base-Backbone interact. energy: -0.380 local terms energy: -123.112747 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -297.648633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.648633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.651600 (E_RNA) where: Base-Base interactions energy: -184.923 where: short stacking energy: -95.264 Base-Backbone interact. energy: -0.352 local terms energy: -112.376575 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -297.216771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.216771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.383405 (E_RNA) where: Base-Base interactions energy: -176.513 where: short stacking energy: -91.374 Base-Backbone interact. energy: -1.141 local terms energy: -119.729738 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.167 (S_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: 197 Temperature: 1.100000 Total energy: -274.016193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.016193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.024270 (E_RNA) where: Base-Base interactions energy: -152.591 where: short stacking energy: -80.405 Base-Backbone interact. energy: -0.339 local terms energy: -121.094187 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.008 (S_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: 197 Temperature: 1.150000 Total energy: -285.036553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.036553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.322481 (E_RNA) where: Base-Base interactions energy: -174.290 where: short stacking energy: -101.369 Base-Backbone interact. energy: -1.633 local terms energy: -109.399017 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.286 (S_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: 197 Temperature: 1.200000 Total energy: -262.971999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.971999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.332294 (E_RNA) where: Base-Base interactions energy: -152.966 where: short stacking energy: -76.386 Base-Backbone interact. energy: -0.225 local terms energy: -110.141140 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.360 (S_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: 197 Temperature: 1.250000 Total energy: -234.674332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.674332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.383543 (E_RNA) where: Base-Base interactions energy: -146.086 where: short stacking energy: -67.768 Base-Backbone interact. energy: -0.932 local terms energy: -88.366218 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -240.820736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.820736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.116064 (E_RNA) where: Base-Base interactions energy: -143.802 where: short stacking energy: -67.897 Base-Backbone interact. energy: 0.526 local terms energy: -97.839977 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -237.939605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.939605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.962043 (E_RNA) where: Base-Base interactions energy: -140.613 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.310 local terms energy: -97.039370 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.022 (S_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: 198 Temperature: 0.900000 Total energy: -396.447329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.447329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.453056 (E_RNA) where: Base-Base interactions energy: -267.841 where: short stacking energy: -122.472 Base-Backbone interact. energy: -1.094 local terms energy: -127.517716 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.006 (S_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: 198 Temperature: 0.950000 Total energy: -333.827935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.827935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.919408 (E_RNA) where: Base-Base interactions energy: -213.367 where: short stacking energy: -101.095 Base-Backbone interact. energy: -1.345 local terms energy: -119.207701 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -305.854775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.854775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.154501 (E_RNA) where: Base-Base interactions energy: -190.807 where: short stacking energy: -91.523 Base-Backbone interact. energy: -0.242 local terms energy: -115.105462 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -278.073970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.073970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.302539 (E_RNA) where: Base-Base interactions energy: -159.331 where: short stacking energy: -86.672 Base-Backbone interact. energy: -0.916 local terms energy: -118.055184 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.229 (S_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: 198 Temperature: 1.100000 Total energy: -266.947600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.947600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.976088 (E_RNA) where: Base-Base interactions energy: -157.477 where: short stacking energy: -76.541 Base-Backbone interact. energy: -0.138 local terms energy: -109.361621 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.028 (S_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: 198 Temperature: 1.150000 Total energy: -252.714679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.714679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.096435 (E_RNA) where: Base-Base interactions energy: -158.547 where: short stacking energy: -69.162 Base-Backbone interact. energy: -0.132 local terms energy: -94.417601 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -251.530968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.530968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.543429 (E_RNA) where: Base-Base interactions energy: -155.834 where: short stacking energy: -66.657 Base-Backbone interact. energy: 0.615 local terms energy: -96.324911 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 0.012 (S_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: 198 Temperature: 1.250000 Total energy: -224.348416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.348416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.579511 (E_RNA) where: Base-Base interactions energy: -123.655 where: short stacking energy: -54.286 Base-Backbone interact. energy: -0.397 local terms energy: -100.528131 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -222.076298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.076298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.230357 (E_RNA) where: Base-Base interactions energy: -138.782 where: short stacking energy: -59.806 Base-Backbone interact. energy: 0.458 local terms energy: -83.905606 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -231.200030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.200030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.834380 (E_RNA) where: Base-Base interactions energy: -142.826 where: short stacking energy: -63.933 Base-Backbone interact. energy: 1.251 local terms energy: -90.259739 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 0.634 (S_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: 199 Temperature: 0.900000 Total energy: -393.551192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.551192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.628771 (E_RNA) where: Base-Base interactions energy: -256.255 where: short stacking energy: -116.213 Base-Backbone interact. energy: 0.183 local terms energy: -137.556882 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.078 (S_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: 199 Temperature: 0.950000 Total energy: -330.441491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.441491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.565462 (E_RNA) where: Base-Base interactions energy: -206.731 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.931 local terms energy: -122.903426 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -297.103039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.103039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.254685 (E_RNA) where: Base-Base interactions energy: -175.849 where: short stacking energy: -87.085 Base-Backbone interact. energy: -0.235 local terms energy: -121.170195 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -298.335800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.335800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.556640 (E_RNA) where: Base-Base interactions energy: -174.877 where: short stacking energy: -105.466 Base-Backbone interact. energy: 0.175 local terms energy: -123.855253 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -283.470131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.470131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.503186 (E_RNA) where: Base-Base interactions energy: -166.373 where: short stacking energy: -92.499 Base-Backbone interact. energy: -1.511 local terms energy: -115.619079 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -260.958993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.958993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.206965 (E_RNA) where: Base-Base interactions energy: -152.817 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.183 local terms energy: -108.206240 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -246.890083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.890083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.133728 (E_RNA) where: Base-Base interactions energy: -148.060 where: short stacking energy: -80.224 Base-Backbone interact. energy: -0.242 local terms energy: -98.832217 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.244 (S_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: 199 Temperature: 1.250000 Total energy: -242.867718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.867718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.073092 (E_RNA) where: Base-Base interactions energy: -147.614 where: short stacking energy: -71.341 Base-Backbone interact. energy: -0.649 local terms energy: -94.810242 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -254.072673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.072673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.314612 (E_RNA) where: Base-Base interactions energy: -149.858 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.683 local terms energy: -103.772799 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -219.323907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.323907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.865087 (E_RNA) where: Base-Base interactions energy: -142.177 where: short stacking energy: -72.466 Base-Backbone interact. energy: -1.017 local terms energy: -76.670565 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.541 (S_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: 200 Temperature: 0.900000 Total energy: -389.843135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.843135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.843135 (E_RNA) where: Base-Base interactions energy: -256.922 where: short stacking energy: -120.495 Base-Backbone interact. energy: -0.522 local terms energy: -132.399806 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -323.558188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.558188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.589224 (E_RNA) where: Base-Base interactions energy: -197.492 where: short stacking energy: -86.479 Base-Backbone interact. energy: -1.278 local terms energy: -124.819993 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -335.083437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.083437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.469354 (E_RNA) where: Base-Base interactions energy: -202.623 where: short stacking energy: -111.117 Base-Backbone interact. energy: -0.058 local terms energy: -132.788419 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -309.638395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.638395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.955332 (E_RNA) where: Base-Base interactions energy: -192.057 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.475 local terms energy: -117.423007 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -262.943784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.943784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.203134 (E_RNA) where: Base-Base interactions energy: -156.184 where: short stacking energy: -75.113 Base-Backbone interact. energy: -0.652 local terms energy: -106.366609 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -276.350412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.350412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.501195 (E_RNA) where: Base-Base interactions energy: -169.713 where: short stacking energy: -71.478 Base-Backbone interact. energy: -0.290 local terms energy: -106.497778 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -235.955762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.955762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.171549 (E_RNA) where: Base-Base interactions energy: -141.796 where: short stacking energy: -59.094 Base-Backbone interact. energy: -1.360 local terms energy: -93.015114 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.216 (S_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: 200 Temperature: 1.250000 Total energy: -232.498850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.498850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.578242 (E_RNA) where: Base-Base interactions energy: -142.976 where: short stacking energy: -63.659 Base-Backbone interact. energy: -0.514 local terms energy: -89.088221 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -229.519489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.519489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.881016 (E_RNA) where: Base-Base interactions energy: -137.365 where: short stacking energy: -69.170 Base-Backbone interact. energy: -0.702 local terms energy: -91.813686 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -220.421354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.421354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.479192 (E_RNA) where: Base-Base interactions energy: -130.070 where: short stacking energy: -65.692 Base-Backbone interact. energy: 0.169 local terms energy: -90.577699 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.058 (S_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: 201 Temperature: 0.900000 Total energy: -402.520206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.520206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.676886 (E_RNA) where: Base-Base interactions energy: -264.515 where: short stacking energy: -121.526 Base-Backbone interact. energy: -0.756 local terms energy: -137.405876 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.157 (S_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: 201 Temperature: 0.950000 Total energy: -324.063866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.063866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.221571 (E_RNA) where: Base-Base interactions energy: -190.618 where: short stacking energy: -105.387 Base-Backbone interact. energy: -1.226 local terms energy: -132.378078 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.158 (S_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: 201 Temperature: 1.000000 Total energy: -312.447164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.447164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.834703 (E_RNA) where: Base-Base interactions energy: -187.706 where: short stacking energy: -90.397 Base-Backbone interact. energy: -0.546 local terms energy: -124.582404 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -315.970029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.970029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.977559 (E_RNA) where: Base-Base interactions energy: -198.532 where: short stacking energy: -103.955 Base-Backbone interact. energy: 0.044 local terms energy: -117.489267 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -259.369861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.369861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.683851 (E_RNA) where: Base-Base interactions energy: -151.277 where: short stacking energy: -81.797 Base-Backbone interact. energy: -1.098 local terms energy: -107.309168 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.314 (S_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: 201 Temperature: 1.150000 Total energy: -262.862845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.862845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.959603 (E_RNA) where: Base-Base interactions energy: -153.271 where: short stacking energy: -78.301 Base-Backbone interact. energy: 0.306 local terms energy: -109.994612 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -254.568989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.568989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.788140 (E_RNA) where: Base-Base interactions energy: -158.134 where: short stacking energy: -73.723 Base-Backbone interact. energy: -0.368 local terms energy: -96.286053 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.219 (S_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: 201 Temperature: 1.250000 Total energy: -232.667488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.667488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.867659 (E_RNA) where: Base-Base interactions energy: -137.816 where: short stacking energy: -67.926 Base-Backbone interact. energy: 0.002 local terms energy: -95.053233 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -233.998766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.998766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.234165 (E_RNA) where: Base-Base interactions energy: -149.274 where: short stacking energy: -71.982 Base-Backbone interact. energy: -1.262 local terms energy: -83.697811 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -234.464071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.464071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.656342 (E_RNA) where: Base-Base interactions energy: -144.071 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.910 local terms energy: -89.675864 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: 0.192 (S_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: 202 Temperature: 0.900000 Total energy: -407.220163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.220163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.271312 (E_RNA) where: Base-Base interactions energy: -265.124 where: short stacking energy: -120.736 Base-Backbone interact. energy: -1.204 local terms energy: -140.942938 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -349.038561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.038561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.100142 (E_RNA) where: Base-Base interactions energy: -216.416 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.016 local terms energy: -132.668373 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.062 (S_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: 202 Temperature: 1.000000 Total energy: -306.875623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.875623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.962447 (E_RNA) where: Base-Base interactions energy: -190.134 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.226 local terms energy: -116.601956 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.087 (S_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: 202 Temperature: 1.050000 Total energy: -270.662196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.662196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.842259 (E_RNA) where: Base-Base interactions energy: -162.414 where: short stacking energy: -75.939 Base-Backbone interact. energy: -1.401 local terms energy: -107.028064 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -263.518538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.518538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.827232 (E_RNA) where: Base-Base interactions energy: -157.666 where: short stacking energy: -71.189 Base-Backbone interact. energy: 0.622 local terms energy: -106.782966 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.309 (S_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: 202 Temperature: 1.150000 Total energy: -252.603193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.603193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.933752 (E_RNA) where: Base-Base interactions energy: -133.798 where: short stacking energy: -66.056 Base-Backbone interact. energy: -1.079 local terms energy: -118.057110 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.331 (S_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: 202 Temperature: 1.200000 Total energy: -245.471526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.471526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.646291 (E_RNA) where: Base-Base interactions energy: -144.078 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.135 local terms energy: -101.432851 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.175 (S_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: 202 Temperature: 1.250000 Total energy: -241.712092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.712092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.712092 (E_RNA) where: Base-Base interactions energy: -147.399 where: short stacking energy: -68.794 Base-Backbone interact. energy: -0.643 local terms energy: -93.669921 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -10.569 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -218.903400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.903400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.752432 (E_RNA) where: Base-Base interactions energy: -120.624 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.334 local terms energy: -101.794383 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -231.309137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.309137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.923073 (E_RNA) where: Base-Base interactions energy: -140.211 where: short stacking energy: -57.587 Base-Backbone interact. energy: -0.723 local terms energy: -90.989501 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 0.614 (S_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: 203 Temperature: 0.900000 Total energy: -390.147138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.147138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.185083 (E_RNA) where: Base-Base interactions energy: -261.142 where: short stacking energy: -121.389 Base-Backbone interact. energy: -1.325 local terms energy: -127.718720 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -329.097691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.097691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.178295 (E_RNA) where: Base-Base interactions energy: -215.152 where: short stacking energy: -104.114 Base-Backbone interact. energy: 1.075 local terms energy: -115.101341 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.081 (S_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: 203 Temperature: 1.000000 Total energy: -323.257791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.257791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.347193 (E_RNA) where: Base-Base interactions energy: -200.625 where: short stacking energy: -109.486 Base-Backbone interact. energy: -0.904 local terms energy: -121.818381 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -278.758251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.758251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.966151 (E_RNA) where: Base-Base interactions energy: -165.048 where: short stacking energy: -83.392 Base-Backbone interact. energy: -1.066 local terms energy: -112.852069 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.208 (S_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: 203 Temperature: 1.100000 Total energy: -267.927289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.927289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.183256 (E_RNA) where: Base-Base interactions energy: -158.300 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.669 local terms energy: -109.214801 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.256 (S_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: 203 Temperature: 1.150000 Total energy: -275.514923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.514923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.704345 (E_RNA) where: Base-Base interactions energy: -170.299 where: short stacking energy: -94.617 Base-Backbone interact. energy: 0.015 local terms energy: -105.421053 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -252.221169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.221169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.308459 (E_RNA) where: Base-Base interactions energy: -156.998 where: short stacking energy: -75.769 Base-Backbone interact. energy: -0.737 local terms energy: -94.573951 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -238.721795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.721795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.911688 (E_RNA) where: Base-Base interactions energy: -134.256 where: short stacking energy: -61.455 Base-Backbone interact. energy: -0.461 local terms energy: -104.194859 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -225.887375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.887375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.226099 (E_RNA) where: Base-Base interactions energy: -127.285 where: short stacking energy: -50.258 Base-Backbone interact. energy: -0.990 local terms energy: -97.951053 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -217.995293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.995293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.434907 (E_RNA) where: Base-Base interactions energy: -128.656 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.053 local terms energy: -89.726338 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.440 (S_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: 204 Temperature: 0.900000 Total energy: -399.242449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.242449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.354125 (E_RNA) where: Base-Base interactions energy: -270.435 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.478 local terms energy: -128.441480 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -326.546765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.546765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.689312 (E_RNA) where: Base-Base interactions energy: -193.923 where: short stacking energy: -99.750 Base-Backbone interact. energy: -0.833 local terms energy: -131.933540 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -335.023225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.023225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.108712 (E_RNA) where: Base-Base interactions energy: -203.276 where: short stacking energy: -104.879 Base-Backbone interact. energy: -0.222 local terms energy: -131.610706 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -279.351873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.351873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.504432 (E_RNA) where: Base-Base interactions energy: -162.241 where: short stacking energy: -87.962 Base-Backbone interact. energy: -0.423 local terms energy: -116.840725 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -259.360359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.360359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.423624 (E_RNA) where: Base-Base interactions energy: -137.524 where: short stacking energy: -69.275 Base-Backbone interact. energy: 0.111 local terms energy: -122.010061 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.063 (S_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: 204 Temperature: 1.150000 Total energy: -252.882117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.882117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.072352 (E_RNA) where: Base-Base interactions energy: -148.493 where: short stacking energy: -79.244 Base-Backbone interact. energy: -0.799 local terms energy: -103.780809 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -253.169792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.169792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.178117 (E_RNA) where: Base-Base interactions energy: -150.698 where: short stacking energy: -68.950 Base-Backbone interact. energy: -1.321 local terms energy: -101.158882 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -239.761554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.761554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.993720 (E_RNA) where: Base-Base interactions energy: -138.790 where: short stacking energy: -77.089 Base-Backbone interact. energy: -0.220 local terms energy: -101.984171 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -210.643516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.643516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.916613 (E_RNA) where: Base-Base interactions energy: -123.964 where: short stacking energy: -52.385 Base-Backbone interact. energy: 2.899 local terms energy: -89.851621 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -223.206308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.206308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.227802 (E_RNA) where: Base-Base interactions energy: -134.517 where: short stacking energy: -53.168 Base-Backbone interact. energy: -1.441 local terms energy: -87.269142 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 0.021 (S_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: 205 Temperature: 0.900000 Total energy: -399.176838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.176838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.261065 (E_RNA) where: Base-Base interactions energy: -269.331 where: short stacking energy: -112.345 Base-Backbone interact. energy: -1.339 local terms energy: -128.590995 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.084 (S_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: 205 Temperature: 0.950000 Total energy: -346.125230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.125230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.138087 (E_RNA) where: Base-Base interactions energy: -207.668 where: short stacking energy: -116.784 Base-Backbone interact. energy: -0.418 local terms energy: -138.052815 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -330.521352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.521352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.579637 (E_RNA) where: Base-Base interactions energy: -195.599 where: short stacking energy: -106.632 Base-Backbone interact. energy: -0.662 local terms energy: -134.318434 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -288.167972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.167972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.866997 (E_RNA) where: Base-Base interactions energy: -180.773 where: short stacking energy: -94.546 Base-Backbone interact. energy: -1.232 local terms energy: -106.862535 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -275.745033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.745033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.865621 (E_RNA) where: Base-Base interactions energy: -174.652 where: short stacking energy: -81.205 Base-Backbone interact. energy: -1.412 local terms energy: -99.800658 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.121 (S_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: 205 Temperature: 1.150000 Total energy: -251.679996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.679996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.701148 (E_RNA) where: Base-Base interactions energy: -148.044 where: short stacking energy: -76.524 Base-Backbone interact. energy: -0.978 local terms energy: -102.678493 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -243.285729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.285729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.327987 (E_RNA) where: Base-Base interactions energy: -151.244 where: short stacking energy: -75.306 Base-Backbone interact. energy: -0.725 local terms energy: -91.359730 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.042 (S_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: 205 Temperature: 1.250000 Total energy: -234.634451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.634451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.785122 (E_RNA) where: Base-Base interactions energy: -133.764 where: short stacking energy: -62.871 Base-Backbone interact. energy: -1.469 local terms energy: -99.552161 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -240.841878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.841878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.882576 (E_RNA) where: Base-Base interactions energy: -135.023 where: short stacking energy: -66.224 Base-Backbone interact. energy: -1.747 local terms energy: -104.112873 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -224.023887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.023887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.063417 (E_RNA) where: Base-Base interactions energy: -123.009 where: short stacking energy: -56.409 Base-Backbone interact. energy: -1.261 local terms energy: -99.793936 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.040 (S_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: 206 Temperature: 0.900000 Total energy: -400.087774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.087774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.283321 (E_RNA) where: Base-Base interactions energy: -269.859 where: short stacking energy: -118.127 Base-Backbone interact. energy: 2.228 local terms energy: -132.652288 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.196 (S_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: 206 Temperature: 0.950000 Total energy: -326.547236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.547236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.599728 (E_RNA) where: Base-Base interactions energy: -193.694 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.268 local terms energy: -132.637619 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -341.073979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.073979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.327256 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -112.900 Base-Backbone interact. energy: -0.106 local terms energy: -127.880237 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -299.429884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.429884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.722735 (E_RNA) where: Base-Base interactions energy: -181.790 where: short stacking energy: -101.054 Base-Backbone interact. energy: -0.465 local terms energy: -117.467696 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.293 (S_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: 206 Temperature: 1.100000 Total energy: -258.885517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.885517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.187332 (E_RNA) where: Base-Base interactions energy: -156.837 where: short stacking energy: -83.984 Base-Backbone interact. energy: 2.875 local terms energy: -105.225436 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -267.892789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.892789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.089288 (E_RNA) where: Base-Base interactions energy: -160.357 where: short stacking energy: -80.146 Base-Backbone interact. energy: -0.290 local terms energy: -107.442904 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.196 (S_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: 206 Temperature: 1.200000 Total energy: -244.574138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.574138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.797161 (E_RNA) where: Base-Base interactions energy: -136.568 where: short stacking energy: -60.307 Base-Backbone interact. energy: -0.404 local terms energy: -107.824631 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -14.434 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -242.779497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.779497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.009384 (E_RNA) where: Base-Base interactions energy: -150.899 where: short stacking energy: -74.409 Base-Backbone interact. energy: -0.729 local terms energy: -91.382195 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -233.086285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.086285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.400186 (E_RNA) where: Base-Base interactions energy: -128.547 where: short stacking energy: -67.604 Base-Backbone interact. energy: -0.075 local terms energy: -104.778186 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -216.960630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.960630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.473654 (E_RNA) where: Base-Base interactions energy: -126.870 where: short stacking energy: -62.821 Base-Backbone interact. energy: -0.577 local terms energy: -90.026268 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.513 (S_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: 207 Temperature: 0.900000 Total energy: -385.006500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.006500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.209919 (E_RNA) where: Base-Base interactions energy: -254.768 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.760 local terms energy: -129.681487 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.203 (S_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: 207 Temperature: 0.950000 Total energy: -363.482275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.482275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.378362 (E_RNA) where: Base-Base interactions energy: -222.274 where: short stacking energy: -118.785 Base-Backbone interact. energy: -0.196 local terms energy: -141.908534 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.896 (S_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: 207 Temperature: 1.000000 Total energy: -307.555147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.555147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.034596 (E_RNA) where: Base-Base interactions energy: -189.957 where: short stacking energy: -99.880 Base-Backbone interact. energy: 0.228 local terms energy: -118.305437 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.479 (S_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: 207 Temperature: 1.050000 Total energy: -272.069927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.069927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.337784 (E_RNA) where: Base-Base interactions energy: -158.618 where: short stacking energy: -83.276 Base-Backbone interact. energy: 0.039 local terms energy: -113.758437 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -264.076250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.076250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.081940 (E_RNA) where: Base-Base interactions energy: -144.990 where: short stacking energy: -66.361 Base-Backbone interact. energy: 0.277 local terms energy: -119.368283 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.006 (S_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: 207 Temperature: 1.150000 Total energy: -267.568271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.568271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.881435 (E_RNA) where: Base-Base interactions energy: -168.577 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.617 local terms energy: -98.687787 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -252.389744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.389744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.393385 (E_RNA) where: Base-Base interactions energy: -144.685 where: short stacking energy: -72.041 Base-Backbone interact. energy: -0.099 local terms energy: -107.609531 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -248.633841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.633841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.058399 (E_RNA) where: Base-Base interactions energy: -141.163 where: short stacking energy: -67.398 Base-Backbone interact. energy: -0.863 local terms energy: -107.032304 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -224.113741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.113741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.156536 (E_RNA) where: Base-Base interactions energy: -112.343 where: short stacking energy: -47.691 Base-Backbone interact. energy: -0.787 local terms energy: -111.026939 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -218.769756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.769756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.247423 (E_RNA) where: Base-Base interactions energy: -134.757 where: short stacking energy: -52.790 Base-Backbone interact. energy: -1.621 local terms energy: -82.869372 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.478 (S_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: 208 Temperature: 0.900000 Total energy: -381.207991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.207991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.343966 (E_RNA) where: Base-Base interactions energy: -255.306 where: short stacking energy: -113.005 Base-Backbone interact. energy: -0.650 local terms energy: -125.387854 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.136 (S_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: 208 Temperature: 0.950000 Total energy: -350.615635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.615635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.836887 (E_RNA) where: Base-Base interactions energy: -223.897 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.256 local terms energy: -126.683649 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.221 (S_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: 208 Temperature: 1.000000 Total energy: -328.425127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.425127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.086788 (E_RNA) where: Base-Base interactions energy: -194.970 where: short stacking energy: -101.544 Base-Backbone interact. energy: 0.794 local terms energy: -134.910782 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.662 (S_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: 208 Temperature: 1.050000 Total energy: -270.697713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.697713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.818663 (E_RNA) where: Base-Base interactions energy: -159.466 where: short stacking energy: -78.547 Base-Backbone interact. energy: -0.679 local terms energy: -110.674192 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -303.834489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.834489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.597094 (E_RNA) where: Base-Base interactions energy: -176.927 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.291 local terms energy: -127.378577 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.763 (S_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: 208 Temperature: 1.150000 Total energy: -251.700209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.700209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.242722 (E_RNA) where: Base-Base interactions energy: -153.138 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.511 local terms energy: -98.593730 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -254.981921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.981921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.030833 (E_RNA) where: Base-Base interactions energy: -146.883 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.636 local terms energy: -107.511703 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -236.663228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.663228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.703353 (E_RNA) where: Base-Base interactions energy: -141.519 where: short stacking energy: -78.236 Base-Backbone interact. energy: -0.302 local terms energy: -94.882903 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -220.735516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.735516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.636781 (E_RNA) where: Base-Base interactions energy: -121.799 where: short stacking energy: -56.892 Base-Backbone interact. energy: -0.280 local terms energy: -99.557786 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -210.956195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.956195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.196025 (E_RNA) where: Base-Base interactions energy: -135.458 where: short stacking energy: -48.831 Base-Backbone interact. energy: -0.531 local terms energy: -75.207014 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -4.478 tors. eta vs tors. theta energy: 1.742 Dist. restrs. and SS energy: 0.240 (S_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: 209 Temperature: 0.900000 Total energy: -374.629986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.629986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.946029 (E_RNA) where: Base-Base interactions energy: -240.626 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.244 local terms energy: -134.076509 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.316 (S_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: 209 Temperature: 0.950000 Total energy: -355.479593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.479593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.510029 (E_RNA) where: Base-Base interactions energy: -216.769 where: short stacking energy: -118.394 Base-Backbone interact. energy: -1.828 local terms energy: -136.913536 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -327.994575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.994575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.681589 (E_RNA) where: Base-Base interactions energy: -206.870 where: short stacking energy: -113.083 Base-Backbone interact. energy: 1.914 local terms energy: -123.724838 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -265.931785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.931785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.006331 (E_RNA) where: Base-Base interactions energy: -153.621 where: short stacking energy: -86.861 Base-Backbone interact. energy: -0.799 local terms energy: -111.585865 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.075 (S_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: 209 Temperature: 1.100000 Total energy: -257.473677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.473677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.532745 (E_RNA) where: Base-Base interactions energy: -159.011 where: short stacking energy: -71.129 Base-Backbone interact. energy: -0.409 local terms energy: -98.112046 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 0.059 (S_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: 209 Temperature: 1.150000 Total energy: -257.543593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.543593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.650333 (E_RNA) where: Base-Base interactions energy: -148.691 where: short stacking energy: -77.602 Base-Backbone interact. energy: -0.104 local terms energy: -108.855726 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -250.830231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.830231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.150621 (E_RNA) where: Base-Base interactions energy: -150.238 where: short stacking energy: -71.828 Base-Backbone interact. energy: -0.538 local terms energy: -100.374582 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -240.765371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.765371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.508963 (E_RNA) where: Base-Base interactions energy: -135.716 where: short stacking energy: -72.411 Base-Backbone interact. energy: -0.194 local terms energy: -105.598888 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -238.792753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.792753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.818469 (E_RNA) where: Base-Base interactions energy: -142.766 where: short stacking energy: -59.135 Base-Backbone interact. energy: -0.486 local terms energy: -95.566854 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -224.791280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.791280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.186732 (E_RNA) where: Base-Base interactions energy: -139.545 where: short stacking energy: -61.705 Base-Backbone interact. energy: -0.148 local terms energy: -85.493709 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.395 (S_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: 210 Temperature: 0.900000 Total energy: -382.749639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.749639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.085324 (E_RNA) where: Base-Base interactions energy: -248.389 where: short stacking energy: -117.023 Base-Backbone interact. energy: 0.937 local terms energy: -135.633698 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -355.200595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.200595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.508049 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.299 local terms energy: -134.879305 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -301.680491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.680491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.785467 (E_RNA) where: Base-Base interactions energy: -179.796 where: short stacking energy: -103.340 Base-Backbone interact. energy: -0.139 local terms energy: -121.850576 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.105 (S_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: 210 Temperature: 1.050000 Total energy: -319.571358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.571358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.703539 (E_RNA) where: Base-Base interactions energy: -188.748 where: short stacking energy: -106.679 Base-Backbone interact. energy: -0.032 local terms energy: -130.923676 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.132 (S_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: 210 Temperature: 1.100000 Total energy: -263.131428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.131428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.395837 (E_RNA) where: Base-Base interactions energy: -154.627 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.206 local terms energy: -108.562641 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.264 (S_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: 210 Temperature: 1.150000 Total energy: -246.410661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.410661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.416511 (E_RNA) where: Base-Base interactions energy: -140.781 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.264 local terms energy: -105.371128 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: -248.529939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.529939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.728299 (E_RNA) where: Base-Base interactions energy: -151.063 where: short stacking energy: -65.382 Base-Backbone interact. energy: -0.315 local terms energy: -97.350075 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -246.357069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.357069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.678666 (E_RNA) where: Base-Base interactions energy: -137.141 where: short stacking energy: -71.599 Base-Backbone interact. energy: -0.202 local terms energy: -109.336364 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -231.067761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.067761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.208802 (E_RNA) where: Base-Base interactions energy: -138.116 where: short stacking energy: -64.721 Base-Backbone interact. energy: -1.279 local terms energy: -91.813523 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -233.005788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.005788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.295939 (E_RNA) where: Base-Base interactions energy: -132.676 where: short stacking energy: -60.989 Base-Backbone interact. energy: -0.280 local terms energy: -100.339534 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.290 (S_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: 211 Temperature: 0.900000 Total energy: -385.670356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.670356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.697707 (E_RNA) where: Base-Base interactions energy: -253.287 where: short stacking energy: -108.549 Base-Backbone interact. energy: -1.729 local terms energy: -130.682509 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -342.483138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.483138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.989597 (E_RNA) where: Base-Base interactions energy: -211.516 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.014 local terms energy: -131.459137 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -313.435481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.435481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.437605 (E_RNA) where: Base-Base interactions energy: -179.795 where: short stacking energy: -101.376 Base-Backbone interact. energy: 0.154 local terms energy: -133.796081 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -317.203886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.203886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.850059 (E_RNA) where: Base-Base interactions energy: -194.849 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.397 local terms energy: -122.603878 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.646 (S_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: 211 Temperature: 1.100000 Total energy: -274.820589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.820589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.860511 (E_RNA) where: Base-Base interactions energy: -164.846 where: short stacking energy: -77.613 Base-Backbone interact. energy: -0.417 local terms energy: -109.598264 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -276.549157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.549157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.790057 (E_RNA) where: Base-Base interactions energy: -161.864 where: short stacking energy: -86.095 Base-Backbone interact. energy: 0.318 local terms energy: -115.244184 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.241 (S_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: 211 Temperature: 1.200000 Total energy: -246.994952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.994952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.083793 (E_RNA) where: Base-Base interactions energy: -152.857 where: short stacking energy: -78.132 Base-Backbone interact. energy: -0.180 local terms energy: -94.047483 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -256.540123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.540123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.550734 (E_RNA) where: Base-Base interactions energy: -155.329 where: short stacking energy: -76.138 Base-Backbone interact. energy: -1.061 local terms energy: -100.160832 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -236.895910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.895910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.975838 (E_RNA) where: Base-Base interactions energy: -141.118 where: short stacking energy: -69.670 Base-Backbone interact. energy: -0.914 local terms energy: -94.943853 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -234.383845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.383845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.515840 (E_RNA) where: Base-Base interactions energy: -137.589 where: short stacking energy: -71.076 Base-Backbone interact. energy: -1.595 local terms energy: -95.332081 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.132 (S_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: 212 Temperature: 0.900000 Total energy: -387.386086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.386086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.831155 (E_RNA) where: Base-Base interactions energy: -263.623 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.554 local terms energy: -123.653947 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.445 (S_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: 212 Temperature: 0.950000 Total energy: -336.503620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.503620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.286349 (E_RNA) where: Base-Base interactions energy: -203.677 where: short stacking energy: -100.821 Base-Backbone interact. energy: 1.047 local terms energy: -134.655857 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -298.422942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.422942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.583892 (E_RNA) where: Base-Base interactions energy: -176.566 where: short stacking energy: -96.574 Base-Backbone interact. energy: 1.715 local terms energy: -123.732938 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -308.353930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.353930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.432262 (E_RNA) where: Base-Base interactions energy: -192.012 where: short stacking energy: -99.456 Base-Backbone interact. energy: 0.069 local terms energy: -116.489047 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.078 (S_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: 212 Temperature: 1.100000 Total energy: -273.008997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.008997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.124243 (E_RNA) where: Base-Base interactions energy: -159.008 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.249 local terms energy: -113.867506 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -241.870735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.870735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.734932 (E_RNA) where: Base-Base interactions energy: -143.762 where: short stacking energy: -63.899 Base-Backbone interact. energy: -0.143 local terms energy: -98.830508 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -241.734428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.734428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.950609 (E_RNA) where: Base-Base interactions energy: -145.230 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.500 local terms energy: -96.220219 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.216 (S_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: 212 Temperature: 1.250000 Total energy: -232.766748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.766748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.855033 (E_RNA) where: Base-Base interactions energy: -139.957 where: short stacking energy: -69.685 Base-Backbone interact. energy: -0.206 local terms energy: -92.691949 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -231.082514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.082514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.138749 (E_RNA) where: Base-Base interactions energy: -124.425 where: short stacking energy: -57.251 Base-Backbone interact. energy: -0.818 local terms energy: -105.895759 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -210.412129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.412129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.562762 (E_RNA) where: Base-Base interactions energy: -137.239 where: short stacking energy: -62.259 Base-Backbone interact. energy: -0.289 local terms energy: -73.035176 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 0.151 (S_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: 213 Temperature: 0.900000 Total energy: -377.494548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.494548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.656878 (E_RNA) where: Base-Base interactions energy: -257.571 where: short stacking energy: -104.178 Base-Backbone interact. energy: 0.325 local terms energy: -120.410386 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.162 (S_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: 213 Temperature: 0.950000 Total energy: -335.581383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.581383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.587043 (E_RNA) where: Base-Base interactions energy: -203.836 where: short stacking energy: -111.669 Base-Backbone interact. energy: -0.096 local terms energy: -131.654926 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -304.053478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.053478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.310538 (E_RNA) where: Base-Base interactions energy: -183.805 where: short stacking energy: -88.900 Base-Backbone interact. energy: -0.431 local terms energy: -120.074110 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -272.090250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.090250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.461940 (E_RNA) where: Base-Base interactions energy: -153.354 where: short stacking energy: -83.613 Base-Backbone interact. energy: -0.254 local terms energy: -118.853799 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.372 (S_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: 213 Temperature: 1.100000 Total energy: -273.528531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.528531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.656226 (E_RNA) where: Base-Base interactions energy: -166.262 where: short stacking energy: -89.634 Base-Backbone interact. energy: -0.275 local terms energy: -107.119406 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -260.499390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.499390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.580843 (E_RNA) where: Base-Base interactions energy: -144.695 where: short stacking energy: -68.389 Base-Backbone interact. energy: -0.158 local terms energy: -115.728266 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -234.208513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.208513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.792631 (E_RNA) where: Base-Base interactions energy: -134.258 where: short stacking energy: -58.721 Base-Backbone interact. energy: -0.549 local terms energy: -99.985277 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.584 (S_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: 213 Temperature: 1.250000 Total energy: -237.193588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.193588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.285319 (E_RNA) where: Base-Base interactions energy: -141.678 where: short stacking energy: -68.980 Base-Backbone interact. energy: -0.330 local terms energy: -95.276989 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -219.351693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.351693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.508329 (E_RNA) where: Base-Base interactions energy: -124.710 where: short stacking energy: -48.285 Base-Backbone interact. energy: -0.319 local terms energy: -94.479275 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -229.534292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.534292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.647544 (E_RNA) where: Base-Base interactions energy: -132.550 where: short stacking energy: -60.195 Base-Backbone interact. energy: 0.279 local terms energy: -97.376171 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.113 (S_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: 214 Temperature: 0.900000 Total energy: -374.813534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.813534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.838386 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -113.248 Base-Backbone interact. energy: 0.214 local terms energy: -132.349113 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.025 (S_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: 214 Temperature: 0.950000 Total energy: -332.455718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.455718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.787879 (E_RNA) where: Base-Base interactions energy: -202.995 where: short stacking energy: -107.307 Base-Backbone interact. energy: -1.242 local terms energy: -128.551226 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -320.087541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.087541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.562370 (E_RNA) where: Base-Base interactions energy: -201.923 where: short stacking energy: -102.278 Base-Backbone interact. energy: -0.151 local terms energy: -118.488094 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -308.351883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.351883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.842264 (E_RNA) where: Base-Base interactions energy: -182.247 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.533 local terms energy: -126.063090 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.490 (S_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: 214 Temperature: 1.100000 Total energy: -260.671301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.671301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.974669 (E_RNA) where: Base-Base interactions energy: -153.249 where: short stacking energy: -60.810 Base-Backbone interact. energy: -0.614 local terms energy: -107.111707 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.303 (S_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: 214 Temperature: 1.150000 Total energy: -251.938506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.938506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.516038 (E_RNA) where: Base-Base interactions energy: -143.403 where: short stacking energy: -73.155 Base-Backbone interact. energy: -0.258 local terms energy: -108.854950 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -246.106473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.106473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.744471 (E_RNA) where: Base-Base interactions energy: -140.996 where: short stacking energy: -66.760 Base-Backbone interact. energy: -0.102 local terms energy: -105.646434 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -225.572264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.572264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.595398 (E_RNA) where: Base-Base interactions energy: -135.780 where: short stacking energy: -63.300 Base-Backbone interact. energy: -1.269 local terms energy: -88.546485 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -236.970907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.970907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.169720 (E_RNA) where: Base-Base interactions energy: -134.305 where: short stacking energy: -63.651 Base-Backbone interact. energy: -0.402 local terms energy: -102.462102 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -219.101725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.101725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.444226 (E_RNA) where: Base-Base interactions energy: -126.835 where: short stacking energy: -58.759 Base-Backbone interact. energy: -0.764 local terms energy: -91.845058 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.343 (S_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: 215 Temperature: 0.900000 Total energy: -383.279721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.279721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.766421 (E_RNA) where: Base-Base interactions energy: -264.580 where: short stacking energy: -112.843 Base-Backbone interact. energy: 1.862 local terms energy: -121.047612 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -325.877645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.877645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.881547 (E_RNA) where: Base-Base interactions energy: -201.757 where: short stacking energy: -98.180 Base-Backbone interact. energy: -1.105 local terms energy: -123.019850 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -323.982345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.982345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.341896 (E_RNA) where: Base-Base interactions energy: -199.903 where: short stacking energy: -108.121 Base-Backbone interact. energy: -0.545 local terms energy: -123.894569 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.360 (S_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: 215 Temperature: 1.050000 Total energy: -289.514931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.514931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.681960 (E_RNA) where: Base-Base interactions energy: -169.303 where: short stacking energy: -82.899 Base-Backbone interact. energy: -0.275 local terms energy: -120.103496 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.167 (S_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: 215 Temperature: 1.100000 Total energy: -269.233116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.233116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.412077 (E_RNA) where: Base-Base interactions energy: -168.455 where: short stacking energy: -74.828 Base-Backbone interact. energy: 0.081 local terms energy: -101.037926 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.179 (S_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: 215 Temperature: 1.150000 Total energy: -260.632302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.632302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.654937 (E_RNA) where: Base-Base interactions energy: -165.347 where: short stacking energy: -75.309 Base-Backbone interact. energy: -0.264 local terms energy: -95.043512 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -242.539947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.539947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.554829 (E_RNA) where: Base-Base interactions energy: -142.604 where: short stacking energy: -62.201 Base-Backbone interact. energy: -0.312 local terms energy: -99.639312 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -242.378818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.378818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.447227 (E_RNA) where: Base-Base interactions energy: -142.831 where: short stacking energy: -73.028 Base-Backbone interact. energy: 0.670 local terms energy: -100.285857 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.068 (S_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: 215 Temperature: 1.300000 Total energy: -226.406526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.406526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.439761 (E_RNA) where: Base-Base interactions energy: -129.713 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.252 local terms energy: -96.475011 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -211.770013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.770013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.304760 (E_RNA) where: Base-Base interactions energy: -128.188 where: short stacking energy: -49.658 Base-Backbone interact. energy: -0.368 local terms energy: -83.749183 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.535 (S_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: 216 Temperature: 0.900000 Total energy: -385.648063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.648063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.697208 (E_RNA) where: Base-Base interactions energy: -258.410 where: short stacking energy: -114.675 Base-Backbone interact. energy: -1.467 local terms energy: -125.819959 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -290.176353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.176353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.190553 (E_RNA) where: Base-Base interactions energy: -165.174 where: short stacking energy: -84.751 Base-Backbone interact. energy: -0.632 local terms energy: -124.384009 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -294.597493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.597493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.640376 (E_RNA) where: Base-Base interactions energy: -182.179 where: short stacking energy: -91.302 Base-Backbone interact. energy: -0.123 local terms energy: -112.338068 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -314.542790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.542790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.253981 (E_RNA) where: Base-Base interactions energy: -197.105 where: short stacking energy: -100.963 Base-Backbone interact. energy: -0.131 local terms energy: -118.017190 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.711 (S_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: 216 Temperature: 1.100000 Total energy: -299.798325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.798325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.098714 (E_RNA) where: Base-Base interactions energy: -185.413 where: short stacking energy: -76.501 Base-Backbone interact. energy: 0.242 local terms energy: -114.927371 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.300 (S_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: 216 Temperature: 1.150000 Total energy: -269.545921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.545921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.930861 (E_RNA) where: Base-Base interactions energy: -156.071 where: short stacking energy: -62.633 Base-Backbone interact. energy: -0.434 local terms energy: -113.426211 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -254.013043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.013043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.100753 (E_RNA) where: Base-Base interactions energy: -144.390 where: short stacking energy: -74.209 Base-Backbone interact. energy: 2.085 local terms energy: -111.796248 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.088 (S_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: 216 Temperature: 1.250000 Total energy: -240.083423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.083423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.231474 (E_RNA) where: Base-Base interactions energy: -138.527 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.283 local terms energy: -101.421532 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -238.781353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.781353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.124102 (E_RNA) where: Base-Base interactions energy: -129.340 where: short stacking energy: -63.638 Base-Backbone interact. energy: -0.432 local terms energy: -109.351750 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.343 (S_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: 216 Temperature: 1.350000 Total energy: -217.986614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.986614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.285056 (E_RNA) where: Base-Base interactions energy: -130.978 where: short stacking energy: -68.361 Base-Backbone interact. energy: -0.179 local terms energy: -87.128106 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 0.298 (S_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: 217 Temperature: 0.900000 Total energy: -392.127239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.127239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.187552 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -103.300 Base-Backbone interact. energy: -1.443 local terms energy: -124.417982 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -304.228723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.228723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.361466 (E_RNA) where: Base-Base interactions energy: -167.860 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.376 local terms energy: -136.126401 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -279.978773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.978773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.410890 (E_RNA) where: Base-Base interactions energy: -172.429 where: short stacking energy: -70.134 Base-Backbone interact. energy: 1.067 local terms energy: -109.049044 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 0.432 (S_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: 217 Temperature: 1.050000 Total energy: -282.260963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.260963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.472915 (E_RNA) where: Base-Base interactions energy: -160.016 where: short stacking energy: -92.019 Base-Backbone interact. energy: -0.118 local terms energy: -122.338828 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.212 (S_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: 217 Temperature: 1.100000 Total energy: -321.149291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.149291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.458064 (E_RNA) where: Base-Base interactions energy: -199.210 where: short stacking energy: -103.326 Base-Backbone interact. energy: 0.134 local terms energy: -122.381893 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.309 (S_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: 217 Temperature: 1.150000 Total energy: -294.957827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.957827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.228309 (E_RNA) where: Base-Base interactions energy: -182.159 where: short stacking energy: -86.949 Base-Backbone interact. energy: -0.769 local terms energy: -112.300529 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -242.684176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.684176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.789205 (E_RNA) where: Base-Base interactions energy: -147.948 where: short stacking energy: -73.213 Base-Backbone interact. energy: 2.933 local terms energy: -97.773696 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.105 (S_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: 217 Temperature: 1.250000 Total energy: -247.595364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.595364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.821174 (E_RNA) where: Base-Base interactions energy: -143.280 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.130 local terms energy: -104.411609 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -236.467339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.467339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.605161 (E_RNA) where: Base-Base interactions energy: -136.181 where: short stacking energy: -70.884 Base-Backbone interact. energy: -0.751 local terms energy: -100.672784 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 1.138 (S_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: 217 Temperature: 1.350000 Total energy: -220.919905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.919905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.422877 (E_RNA) where: Base-Base interactions energy: -132.875 where: short stacking energy: -61.137 Base-Backbone interact. energy: -0.753 local terms energy: -87.794688 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 0.503 (S_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: 218 Temperature: 0.900000 Total energy: -382.270571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.270571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.360729 (E_RNA) where: Base-Base interactions energy: -247.967 where: short stacking energy: -111.660 Base-Backbone interact. energy: -0.967 local terms energy: -133.426835 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. 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: -300.253349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.253349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.431067 (E_RNA) where: Base-Base interactions energy: -177.541 where: short stacking energy: -95.289 Base-Backbone interact. energy: -0.765 local terms energy: -122.124819 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.178 (S_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: 218 Temperature: 1.000000 Total energy: -300.100834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.100834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.355133 (E_RNA) where: Base-Base interactions energy: -176.555 where: short stacking energy: -100.914 Base-Backbone interact. energy: -0.686 local terms energy: -123.113528 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -298.987884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.987884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.268316 (E_RNA) where: Base-Base interactions energy: -174.567 where: short stacking energy: -90.410 Base-Backbone interact. energy: -0.076 local terms energy: -124.626100 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.280 (S_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: 218 Temperature: 1.100000 Total energy: -266.849366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.849366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.875655 (E_RNA) where: Base-Base interactions energy: -156.299 where: short stacking energy: -85.399 Base-Backbone interact. energy: -0.160 local terms energy: -110.417146 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.026 (S_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: 218 Temperature: 1.150000 Total energy: -232.428051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.428051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.617791 (E_RNA) where: Base-Base interactions energy: -133.832 where: short stacking energy: -50.830 Base-Backbone interact. energy: -0.441 local terms energy: -98.344778 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -11.067 Dist. restrs. and SS energy: 0.190 (S_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: 218 Temperature: 1.200000 Total energy: -261.594659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.594659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.594659 (E_RNA) where: Base-Base interactions energy: -160.763 where: short stacking energy: -63.800 Base-Backbone interact. energy: -0.569 local terms energy: -100.262633 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -16.282 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -229.361274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.361274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.774348 (E_RNA) where: Base-Base interactions energy: -134.949 where: short stacking energy: -58.305 Base-Backbone interact. energy: -0.433 local terms energy: -94.391818 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.413 (S_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: 218 Temperature: 1.300000 Total energy: -231.805940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.805940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.234173 (E_RNA) where: Base-Base interactions energy: -131.437 where: short stacking energy: -60.935 Base-Backbone interact. energy: 0.076 local terms energy: -100.873515 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -12.864 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -224.789048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.789048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.348981 (E_RNA) where: Base-Base interactions energy: -133.966 where: short stacking energy: -59.352 Base-Backbone interact. energy: -0.493 local terms energy: -90.890523 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.560 (S_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: 219 Temperature: 0.900000 Total energy: -398.740963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.740963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.861389 (E_RNA) where: Base-Base interactions energy: -265.132 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.743 local terms energy: -132.986110 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. 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: -309.945916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.945916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.002453 (E_RNA) where: Base-Base interactions energy: -196.002 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.086 local terms energy: -113.914806 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.057 (S_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: 219 Temperature: 1.000000 Total energy: -290.755842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.755842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.116006 (E_RNA) where: Base-Base interactions energy: -168.057 where: short stacking energy: -75.945 Base-Backbone interact. energy: -0.279 local terms energy: -122.779766 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -266.232846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.232846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.325278 (E_RNA) where: Base-Base interactions energy: -160.045 where: short stacking energy: -66.179 Base-Backbone interact. energy: -0.156 local terms energy: -106.123801 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.092 (S_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: 219 Temperature: 1.100000 Total energy: -271.007318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.007318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.118853 (E_RNA) where: Base-Base interactions energy: -167.926 where: short stacking energy: -90.714 Base-Backbone interact. energy: 0.736 local terms energy: -103.928931 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.112 (S_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: -280.089645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.089645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.209674 (E_RNA) where: Base-Base interactions energy: -180.133 where: short stacking energy: -91.566 Base-Backbone interact. energy: -0.120 local terms energy: -99.956122 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. 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: -239.416103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.416103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.543513 (E_RNA) where: Base-Base interactions energy: -134.577 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.777 local terms energy: -104.189483 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -246.961957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.961957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.084348 (E_RNA) where: Base-Base interactions energy: -156.087 where: short stacking energy: -79.267 Base-Backbone interact. energy: -0.539 local terms energy: -90.458337 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -13.456 Dist. restrs. and SS energy: 0.122 (S_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: 219 Temperature: 1.300000 Total energy: -223.587812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.587812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.771509 (E_RNA) where: Base-Base interactions energy: -137.094 where: short stacking energy: -63.494 Base-Backbone interact. energy: 5.619 local terms energy: -92.295909 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -211.784432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.784432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.934152 (E_RNA) where: Base-Base interactions energy: -124.892 where: short stacking energy: -63.658 Base-Backbone interact. energy: -0.501 local terms energy: -86.541192 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.150 (S_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: 220 Temperature: 0.900000 Total energy: -387.166968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.166968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.168641 (E_RNA) where: Base-Base interactions energy: -251.436 where: short stacking energy: -107.561 Base-Backbone interact. energy: -1.156 local terms energy: -134.576900 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -308.725411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.725411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.035910 (E_RNA) where: Base-Base interactions energy: -195.001 where: short stacking energy: -92.534 Base-Backbone interact. energy: -0.124 local terms energy: -113.911658 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.310 (S_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: 220 Temperature: 1.000000 Total energy: -289.623673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.623673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.679053 (E_RNA) where: Base-Base interactions energy: -163.354 where: short stacking energy: -91.000 Base-Backbone interact. energy: -0.246 local terms energy: -126.078200 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -272.557874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.557874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.704220 (E_RNA) where: Base-Base interactions energy: -156.858 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.299 local terms energy: -115.547475 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -315.865126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.865126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.886801 (E_RNA) where: Base-Base interactions energy: -188.913 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.787 local terms energy: -126.186497 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.022 (S_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: 220 Temperature: 1.150000 Total energy: -264.436310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.436310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.780015 (E_RNA) where: Base-Base interactions energy: -150.227 where: short stacking energy: -72.347 Base-Backbone interact. energy: 0.388 local terms energy: -114.941260 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -259.355545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.355545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.424733 (E_RNA) where: Base-Base interactions energy: -144.114 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.703 local terms energy: -114.607123 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -263.261783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.261783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.297422 (E_RNA) where: Base-Base interactions energy: -150.545 where: short stacking energy: -76.558 Base-Backbone interact. energy: -0.342 local terms energy: -112.410986 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -216.035271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.035271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.331710 (E_RNA) where: Base-Base interactions energy: -124.177 where: short stacking energy: -58.916 Base-Backbone interact. energy: 1.682 local terms energy: -93.836322 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.296 (S_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: 220 Temperature: 1.350000 Total energy: -204.665214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.665214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.870817 (E_RNA) where: Base-Base interactions energy: -129.617 where: short stacking energy: -60.816 Base-Backbone interact. energy: 1.105 local terms energy: -76.359717 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.206 (S_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: 221 Temperature: 0.900000 Total energy: -393.627503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.627503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.763269 (E_RNA) where: Base-Base interactions energy: -264.709 where: short stacking energy: -113.561 Base-Backbone interact. energy: -0.357 local terms energy: -128.696903 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -329.130938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.130938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.188181 (E_RNA) where: Base-Base interactions energy: -202.671 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.265 local terms energy: -126.252723 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.057 (S_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: 221 Temperature: 1.000000 Total energy: -274.301376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.301376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.687875 (E_RNA) where: Base-Base interactions energy: -158.311 where: short stacking energy: -80.195 Base-Backbone interact. energy: -0.129 local terms energy: -116.248165 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -318.746331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.746331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.165276 (E_RNA) where: Base-Base interactions energy: -190.215 where: short stacking energy: -100.420 Base-Backbone interact. energy: -1.050 local terms energy: -127.899795 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -270.733351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.733351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.920439 (E_RNA) where: Base-Base interactions energy: -151.661 where: short stacking energy: -72.786 Base-Backbone interact. energy: -0.764 local terms energy: -118.495700 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.187 (S_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: 221 Temperature: 1.150000 Total energy: -271.819310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.819310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.872521 (E_RNA) where: Base-Base interactions energy: -158.360 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.517 local terms energy: -112.996196 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -239.000778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.000778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.241041 (E_RNA) where: Base-Base interactions energy: -139.338 where: short stacking energy: -80.024 Base-Backbone interact. energy: -0.438 local terms energy: -99.465141 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.240 (S_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: 221 Temperature: 1.250000 Total energy: -217.343936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.343936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.635836 (E_RNA) where: Base-Base interactions energy: -122.295 where: short stacking energy: -53.426 Base-Backbone interact. energy: -0.203 local terms energy: -95.138009 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -233.099888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.099888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.429886 (E_RNA) where: Base-Base interactions energy: -139.032 where: short stacking energy: -70.945 Base-Backbone interact. energy: 1.690 local terms energy: -96.087603 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.330 (S_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: 221 Temperature: 1.350000 Total energy: -211.948908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.948908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.088065 (E_RNA) where: Base-Base interactions energy: -118.572 where: short stacking energy: -56.024 Base-Backbone interact. energy: 0.630 local terms energy: -94.145886 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.139 (S_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: 222 Temperature: 0.900000 Total energy: -385.583559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.583559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.717595 (E_RNA) where: Base-Base interactions energy: -256.241 where: short stacking energy: -110.389 Base-Backbone interact. energy: -1.777 local terms energy: -127.699317 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. 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: -340.040322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.040322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.121594 (E_RNA) where: Base-Base interactions energy: -210.915 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.693 local terms energy: -128.513747 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -330.624873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.624873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.674848 (E_RNA) where: Base-Base interactions energy: -209.527 where: short stacking energy: -117.649 Base-Backbone interact. energy: -0.006 local terms energy: -121.142118 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.050 (S_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: 222 Temperature: 1.050000 Total energy: -272.485969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.485969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.698599 (E_RNA) where: Base-Base interactions energy: -171.781 where: short stacking energy: -78.405 Base-Backbone interact. energy: -0.306 local terms energy: -100.611417 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.213 (S_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: 222 Temperature: 1.100000 Total energy: -260.567133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.567133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.656020 (E_RNA) where: Base-Base interactions energy: -164.264 where: short stacking energy: -86.159 Base-Backbone interact. energy: -0.792 local terms energy: -95.599834 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.089 (S_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: 222 Temperature: 1.150000 Total energy: -248.896869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.896869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.982943 (E_RNA) where: Base-Base interactions energy: -150.264 where: short stacking energy: -67.425 Base-Backbone interact. energy: -0.319 local terms energy: -98.399518 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -11.778 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -258.893482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.893482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.109628 (E_RNA) where: Base-Base interactions energy: -144.521 where: short stacking energy: -65.703 Base-Backbone interact. energy: 0.894 local terms energy: -115.482373 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.216 (S_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: 222 Temperature: 1.250000 Total energy: -230.719139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.719139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.741934 (E_RNA) where: Base-Base interactions energy: -127.816 where: short stacking energy: -62.681 Base-Backbone interact. energy: 0.718 local terms energy: -103.644026 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.023 (S_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: 222 Temperature: 1.300000 Total energy: -227.199737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.199737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.256575 (E_RNA) where: Base-Base interactions energy: -137.458 where: short stacking energy: -70.114 Base-Backbone interact. energy: -1.171 local terms energy: -88.627550 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -231.552378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.552378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.643996 (E_RNA) where: Base-Base interactions energy: -137.261 where: short stacking energy: -61.613 Base-Backbone interact. energy: 0.689 local terms energy: -95.072288 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.092 (S_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: 223 Temperature: 0.900000 Total energy: -383.565366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.565366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.583727 (E_RNA) where: Base-Base interactions energy: -253.416 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.398 local terms energy: -129.770319 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. 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: -359.347364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.347364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.456076 (E_RNA) where: Base-Base interactions energy: -222.636 where: short stacking energy: -105.976 Base-Backbone interact. energy: -0.674 local terms energy: -136.145855 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -327.114208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.114208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.308558 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.011 local terms energy: -126.219046 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 0.194 (S_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: 223 Temperature: 1.050000 Total energy: -281.203483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.203483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.230664 (E_RNA) where: Base-Base interactions energy: -183.008 where: short stacking energy: -94.310 Base-Backbone interact. energy: -0.145 local terms energy: -98.077488 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.027 (S_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: 223 Temperature: 1.100000 Total energy: -277.182373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.182373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.243931 (E_RNA) where: Base-Base interactions energy: -160.152 where: short stacking energy: -79.513 Base-Backbone interact. energy: -0.428 local terms energy: -116.663933 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.062 (S_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: 223 Temperature: 1.150000 Total energy: -242.047004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.047004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.189007 (E_RNA) where: Base-Base interactions energy: -136.811 where: short stacking energy: -67.855 Base-Backbone interact. energy: 1.049 local terms energy: -106.426545 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -13.755 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -250.058977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.058977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.417853 (E_RNA) where: Base-Base interactions energy: -137.305 where: short stacking energy: -68.911 Base-Backbone interact. energy: -1.050 local terms energy: -112.062659 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 0.359 (S_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: 223 Temperature: 1.250000 Total energy: -236.018256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.018256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.140370 (E_RNA) where: Base-Base interactions energy: -133.802 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.993 local terms energy: -101.345581 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 0.122 (S_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: 223 Temperature: 1.300000 Total energy: -242.542891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.542891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.007784 (E_RNA) where: Base-Base interactions energy: -135.833 where: short stacking energy: -73.851 Base-Backbone interact. energy: -0.017 local terms energy: -107.158533 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -233.137185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.137185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.281927 (E_RNA) where: Base-Base interactions energy: -145.976 where: short stacking energy: -63.398 Base-Backbone interact. energy: -2.047 local terms energy: -85.259177 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.145 (S_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: 224 Temperature: 0.900000 Total energy: -379.605314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.605314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.682075 (E_RNA) where: Base-Base interactions energy: -252.052 where: short stacking energy: -103.027 Base-Backbone interact. energy: 1.004 local terms energy: -128.634380 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. 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: -361.145277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.145277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.184199 (E_RNA) where: Base-Base interactions energy: -220.065 where: short stacking energy: -115.736 Base-Backbone interact. energy: -0.139 local terms energy: -140.980100 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -306.902055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.902055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.095416 (E_RNA) where: Base-Base interactions energy: -178.324 where: short stacking energy: -98.824 Base-Backbone interact. energy: -0.356 local terms energy: -128.415266 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.193 (S_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: 224 Temperature: 1.050000 Total energy: -271.066887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.066887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.323290 (E_RNA) where: Base-Base interactions energy: -156.119 where: short stacking energy: -81.588 Base-Backbone interact. energy: -0.023 local terms energy: -115.181042 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.256 (S_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: 224 Temperature: 1.100000 Total energy: -271.747856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.747856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.808075 (E_RNA) where: Base-Base interactions energy: -158.813 where: short stacking energy: -90.181 Base-Backbone interact. energy: -0.076 local terms energy: -112.919382 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.060 (S_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: 224 Temperature: 1.150000 Total energy: -262.860212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.860212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.119715 (E_RNA) where: Base-Base interactions energy: -153.279 where: short stacking energy: -73.327 Base-Backbone interact. energy: -0.485 local terms energy: -109.355627 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -240.420540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.420540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.468909 (E_RNA) where: Base-Base interactions energy: -138.028 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.321 local terms energy: -102.119781 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -233.588076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.588076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.893005 (E_RNA) where: Base-Base interactions energy: -144.944 where: short stacking energy: -76.197 Base-Backbone interact. energy: -0.401 local terms energy: -88.547484 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. 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: -235.786319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.786319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.879312 (E_RNA) where: Base-Base interactions energy: -136.162 where: short stacking energy: -52.504 Base-Backbone interact. energy: -2.282 local terms energy: -97.435544 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: 0.093 (S_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: 224 Temperature: 1.350000 Total energy: -222.887220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.887220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.894001 (E_RNA) where: Base-Base interactions energy: -116.365 where: short stacking energy: -50.662 Base-Backbone interact. energy: -0.210 local terms energy: -106.318464 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.007 (S_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: 225 Temperature: 0.900000 Total energy: -377.123136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.123136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.270417 (E_RNA) where: Base-Base interactions energy: -242.376 where: short stacking energy: -102.837 Base-Backbone interact. energy: -1.225 local terms energy: -133.669560 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -332.863319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.863319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.298476 (E_RNA) where: Base-Base interactions energy: -208.415 where: short stacking energy: -109.665 Base-Backbone interact. energy: 1.948 local terms energy: -126.832105 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -365.466135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.466135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.797244 (E_RNA) where: Base-Base interactions energy: -232.763 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.060 local terms energy: -132.974254 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.331 (S_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: 225 Temperature: 1.050000 Total energy: -282.014918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.014918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.091241 (E_RNA) where: Base-Base interactions energy: -155.997 where: short stacking energy: -81.973 Base-Backbone interact. energy: -0.596 local terms energy: -125.498457 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.076 (S_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: 225 Temperature: 1.100000 Total energy: -260.263521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.263521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.450641 (E_RNA) where: Base-Base interactions energy: -156.245 where: short stacking energy: -69.983 Base-Backbone interact. energy: 3.191 local terms energy: -107.396860 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.187 (S_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: 225 Temperature: 1.150000 Total energy: -266.536761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.536761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.721100 (E_RNA) where: Base-Base interactions energy: -157.519 where: short stacking energy: -86.337 Base-Backbone interact. energy: -0.570 local terms energy: -108.631935 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -255.596454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.596454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.728319 (E_RNA) where: Base-Base interactions energy: -147.087 where: short stacking energy: -74.055 Base-Backbone interact. energy: -0.116 local terms energy: -108.525938 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -227.510893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.510893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.680842 (E_RNA) where: Base-Base interactions energy: -150.001 where: short stacking energy: -64.877 Base-Backbone interact. energy: -0.326 local terms energy: -77.353708 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -229.047205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.047205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.391213 (E_RNA) where: Base-Base interactions energy: -138.861 where: short stacking energy: -58.518 Base-Backbone interact. energy: 2.473 local terms energy: -93.002861 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.344 (S_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: 225 Temperature: 1.350000 Total energy: -208.236402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.236402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.516006 (E_RNA) where: Base-Base interactions energy: -124.283 where: short stacking energy: -60.830 Base-Backbone interact. energy: -0.462 local terms energy: -83.771811 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -4.264 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.280 (S_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: 226 Temperature: 0.900000 Total energy: -382.349493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.349493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.493062 (E_RNA) where: Base-Base interactions energy: -257.002 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.227 local terms energy: -125.264038 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -353.111126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.111126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.619580 (E_RNA) where: Base-Base interactions energy: -213.942 where: short stacking energy: -114.231 Base-Backbone interact. energy: -0.010 local terms energy: -139.667311 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -345.678593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.678593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.705433 (E_RNA) where: Base-Base interactions energy: -211.096 where: short stacking energy: -108.694 Base-Backbone interact. energy: -0.102 local terms energy: -134.507425 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -291.974086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.974086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.408775 (E_RNA) where: Base-Base interactions energy: -170.765 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.299 local terms energy: -121.344663 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.435 (S_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: 226 Temperature: 1.100000 Total energy: -272.508069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.508069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.040901 (E_RNA) where: Base-Base interactions energy: -166.272 where: short stacking energy: -77.525 Base-Backbone interact. energy: -0.635 local terms energy: -106.134040 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 0.533 (S_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: 226 Temperature: 1.150000 Total energy: -264.033854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.033854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.230065 (E_RNA) where: Base-Base interactions energy: -166.416 where: short stacking energy: -75.310 Base-Backbone interact. energy: 0.005 local terms energy: -97.818919 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -256.778890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.778890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.903362 (E_RNA) where: Base-Base interactions energy: -150.620 where: short stacking energy: -74.160 Base-Backbone interact. energy: 1.050 local terms energy: -107.333703 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.124 (S_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: 226 Temperature: 1.250000 Total energy: -230.959219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.959219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.020199 (E_RNA) where: Base-Base interactions energy: -128.642 where: short stacking energy: -62.516 Base-Backbone interact. energy: 1.938 local terms energy: -104.316570 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 0.061 (S_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: 226 Temperature: 1.300000 Total energy: -236.294789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.294789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.303298 (E_RNA) where: Base-Base interactions energy: -133.137 where: short stacking energy: -55.236 Base-Backbone interact. energy: -0.537 local terms energy: -102.629357 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -217.862509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.862509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.874660 (E_RNA) where: Base-Base interactions energy: -119.801 where: short stacking energy: -56.903 Base-Backbone interact. energy: -1.075 local terms energy: -96.998689 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.012 (S_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: 227 Temperature: 0.900000 Total energy: -397.749285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.749285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.818767 (E_RNA) where: Base-Base interactions energy: -262.851 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.503 local terms energy: -134.465214 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -343.916615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.916615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.080121 (E_RNA) where: Base-Base interactions energy: -214.340 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.119 local terms energy: -129.621382 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -361.856951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.856951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958928 (E_RNA) where: Base-Base interactions energy: -228.920 where: short stacking energy: -109.722 Base-Backbone interact. energy: 0.740 local terms energy: -133.779455 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.102 (S_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: 227 Temperature: 1.050000 Total energy: -268.959979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.959979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.986759 (E_RNA) where: Base-Base interactions energy: -158.896 where: short stacking energy: -81.818 Base-Backbone interact. energy: -0.258 local terms energy: -109.833028 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.027 (S_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: 227 Temperature: 1.100000 Total energy: -270.693376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.693376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.810676 (E_RNA) where: Base-Base interactions energy: -169.208 where: short stacking energy: -88.949 Base-Backbone interact. energy: 1.021 local terms energy: -102.623719 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -264.121149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.121149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.233445 (E_RNA) where: Base-Base interactions energy: -158.959 where: short stacking energy: -70.425 Base-Backbone interact. energy: -0.172 local terms energy: -105.102643 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.112 (S_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: 227 Temperature: 1.200000 Total energy: -241.696793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.696793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.772183 (E_RNA) where: Base-Base interactions energy: -140.037 where: short stacking energy: -63.470 Base-Backbone interact. energy: 0.139 local terms energy: -101.874642 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.075 (S_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: 227 Temperature: 1.250000 Total energy: -237.096761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.096761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.244931 (E_RNA) where: Base-Base interactions energy: -128.225 where: short stacking energy: -56.270 Base-Backbone interact. energy: -0.155 local terms energy: -108.864965 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.148 (S_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: 227 Temperature: 1.300000 Total energy: -222.245212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.245212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.282446 (E_RNA) where: Base-Base interactions energy: -131.365 where: short stacking energy: -56.100 Base-Backbone interact. energy: -0.210 local terms energy: -90.707284 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -228.877140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.877140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.071338 (E_RNA) where: Base-Base interactions energy: -136.364 where: short stacking energy: -69.104 Base-Backbone interact. energy: 3.025 local terms energy: -95.732422 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.194 (S_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: 228 Temperature: 0.900000 Total energy: -411.965432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.965432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.226464 (E_RNA) where: Base-Base interactions energy: -275.221 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.971 local terms energy: -136.034058 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -331.845507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.845507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.337664 (E_RNA) where: Base-Base interactions energy: -211.956 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.159 local terms energy: -120.222803 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -380.260629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.260629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.450507 (E_RNA) where: Base-Base interactions energy: -243.450 where: short stacking energy: -111.557 Base-Backbone interact. energy: -0.925 local terms energy: -136.074814 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.190 (S_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: 228 Temperature: 1.050000 Total energy: -284.630350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.630350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.636700 (E_RNA) where: Base-Base interactions energy: -173.076 where: short stacking energy: -83.017 Base-Backbone interact. energy: -0.193 local terms energy: -111.367808 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.006 (S_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: 228 Temperature: 1.100000 Total energy: -249.809307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.809307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.946239 (E_RNA) where: Base-Base interactions energy: -143.714 where: short stacking energy: -67.579 Base-Backbone interact. energy: 1.241 local terms energy: -107.472840 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.137 (S_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: 228 Temperature: 1.150000 Total energy: -245.557243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.557243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.896875 (E_RNA) where: Base-Base interactions energy: -137.805 where: short stacking energy: -66.525 Base-Backbone interact. energy: -0.325 local terms energy: -107.767471 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -246.605933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.605933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.700782 (E_RNA) where: Base-Base interactions energy: -151.790 where: short stacking energy: -72.737 Base-Backbone interact. energy: -1.016 local terms energy: -93.894965 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -242.025699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.025699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.163303 (E_RNA) where: Base-Base interactions energy: -135.994 where: short stacking energy: -61.218 Base-Backbone interact. energy: -0.304 local terms energy: -105.865584 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -225.771772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.771772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.940892 (E_RNA) where: Base-Base interactions energy: -131.079 where: short stacking energy: -61.171 Base-Backbone interact. energy: -0.187 local terms energy: -94.674127 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.169 (S_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: 228 Temperature: 1.350000 Total energy: -218.526166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.526166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.789730 (E_RNA) where: Base-Base interactions energy: -142.299 where: short stacking energy: -60.126 Base-Backbone interact. energy: -0.345 local terms energy: -76.145115 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -1.706 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.264 (S_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: 229 Temperature: 0.900000 Total energy: -402.837683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.837683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.899854 (E_RNA) where: Base-Base interactions energy: -274.218 where: short stacking energy: -129.997 Base-Backbone interact. energy: -0.763 local terms energy: -127.919742 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. 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: -371.146180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.146180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.169329 (E_RNA) where: Base-Base interactions energy: -245.472 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.796 local terms energy: -124.901118 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -331.047061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.047061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.804321 (E_RNA) where: Base-Base interactions energy: -210.111 where: short stacking energy: -111.583 Base-Backbone interact. energy: -0.234 local terms energy: -121.458906 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.757 (S_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: 229 Temperature: 1.050000 Total energy: -276.401476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.401476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.533291 (E_RNA) where: Base-Base interactions energy: -159.136 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.344 local terms energy: -117.053070 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.132 (S_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: 229 Temperature: 1.100000 Total energy: -260.661517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.661517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.669074 (E_RNA) where: Base-Base interactions energy: -156.765 where: short stacking energy: -73.738 Base-Backbone interact. energy: -0.533 local terms energy: -103.371747 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -292.607788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.607788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.093444 (E_RNA) where: Base-Base interactions energy: -179.425 where: short stacking energy: -92.754 Base-Backbone interact. energy: -0.193 local terms energy: -113.475399 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -240.739282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.739282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.045818 (E_RNA) where: Base-Base interactions energy: -130.742 where: short stacking energy: -71.461 Base-Backbone interact. energy: 0.178 local terms energy: -110.481036 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -241.732086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.732086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.859366 (E_RNA) where: Base-Base interactions energy: -133.870 where: short stacking energy: -67.613 Base-Backbone interact. energy: -0.250 local terms energy: -107.739498 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. 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: -252.088843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.088843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.162942 (E_RNA) where: Base-Base interactions energy: -160.610 where: short stacking energy: -72.311 Base-Backbone interact. energy: -0.222 local terms energy: -91.331213 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.074 (S_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: 229 Temperature: 1.350000 Total energy: -219.152593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.152593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.508981 (E_RNA) where: Base-Base interactions energy: -130.091 where: short stacking energy: -59.621 Base-Backbone interact. energy: 1.625 local terms energy: -91.043054 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.356 (S_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: 230 Temperature: 0.900000 Total energy: -405.440596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.440596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.702755 (E_RNA) where: Base-Base interactions energy: -275.949 where: short stacking energy: -118.773 Base-Backbone interact. energy: 0.787 local terms energy: -130.540394 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -372.366560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.366560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.730661 (E_RNA) where: Base-Base interactions energy: -240.420 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.169 local terms energy: -132.142352 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -328.038777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.038777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.243500 (E_RNA) where: Base-Base interactions energy: -204.880 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.666 local terms energy: -122.696879 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.205 (S_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: 230 Temperature: 1.050000 Total energy: -285.633974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.633974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.977346 (E_RNA) where: Base-Base interactions energy: -168.693 where: short stacking energy: -93.172 Base-Backbone interact. energy: -0.559 local terms energy: -116.725901 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. 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: -283.290116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.290116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.609530 (E_RNA) where: Base-Base interactions energy: -166.095 where: short stacking energy: -76.613 Base-Backbone interact. energy: -0.182 local terms energy: -117.333220 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -274.235596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.235596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.633618 (E_RNA) where: Base-Base interactions energy: -153.365 where: short stacking energy: -94.207 Base-Backbone interact. energy: -0.034 local terms energy: -121.234365 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -232.006663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.006663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.197447 (E_RNA) where: Base-Base interactions energy: -134.679 where: short stacking energy: -61.190 Base-Backbone interact. energy: -0.650 local terms energy: -96.869209 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. 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: -233.507389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.507389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.149657 (E_RNA) where: Base-Base interactions energy: -139.441 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.625 local terms energy: -94.084282 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 0.642 (S_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: 230 Temperature: 1.300000 Total energy: -228.458303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.458303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.509139 (E_RNA) where: Base-Base interactions energy: -138.835 where: short stacking energy: -58.036 Base-Backbone interact. energy: -0.642 local terms energy: -89.031504 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -223.483345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.483345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.831016 (E_RNA) where: Base-Base interactions energy: -136.588 where: short stacking energy: -63.005 Base-Backbone interact. energy: -1.947 local terms energy: -85.295721 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.348 (S_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: 231 Temperature: 0.900000 Total energy: -409.674387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.674387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.786511 (E_RNA) where: Base-Base interactions energy: -275.581 where: short stacking energy: -115.924 Base-Backbone interact. energy: 0.288 local terms energy: -134.493595 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -375.517334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.517334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.857931 (E_RNA) where: Base-Base interactions energy: -246.603 where: short stacking energy: -120.591 Base-Backbone interact. energy: -0.214 local terms energy: -129.040994 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -353.475184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.475184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.295182 (E_RNA) where: Base-Base interactions energy: -218.885 where: short stacking energy: -123.785 Base-Backbone interact. energy: -0.007 local terms energy: -135.402646 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. 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: -279.267131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.267131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.343382 (E_RNA) where: Base-Base interactions energy: -159.886 where: short stacking energy: -87.482 Base-Backbone interact. energy: -0.385 local terms energy: -120.072071 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 1.076 (S_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: 231 Temperature: 1.100000 Total energy: -267.846968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.846968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.941564 (E_RNA) where: Base-Base interactions energy: -164.391 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.404 local terms energy: -103.146597 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -260.770036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.770036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.832384 (E_RNA) where: Base-Base interactions energy: -151.217 where: short stacking energy: -77.653 Base-Backbone interact. energy: -0.441 local terms energy: -109.174847 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -241.261688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.261688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.973203 (E_RNA) where: Base-Base interactions energy: -148.559 where: short stacking energy: -61.396 Base-Backbone interact. energy: -0.507 local terms energy: -92.907321 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -242.661497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.661497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.697867 (E_RNA) where: Base-Base interactions energy: -150.927 where: short stacking energy: -72.367 Base-Backbone interact. energy: -0.277 local terms energy: -91.493932 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -216.287586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.287586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.886645 (E_RNA) where: Base-Base interactions energy: -131.158 where: short stacking energy: -58.310 Base-Backbone interact. energy: -0.033 local terms energy: -85.695843 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -217.886003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.886003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.107335 (E_RNA) where: Base-Base interactions energy: -123.966 where: short stacking energy: -53.900 Base-Backbone interact. energy: -0.550 local terms energy: -93.590397 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 0.221 (S_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: 232 Temperature: 0.900000 Total energy: -406.696077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.696077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.709407 (E_RNA) where: Base-Base interactions energy: -270.986 where: short stacking energy: -123.153 Base-Backbone interact. energy: 0.167 local terms energy: -135.890517 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. 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: -356.447256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.447256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.568061 (E_RNA) where: Base-Base interactions energy: -232.878 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.305 local terms energy: -123.385181 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -339.732652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.732652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.800635 (E_RNA) where: Base-Base interactions energy: -207.126 where: short stacking energy: -105.998 Base-Backbone interact. energy: -0.293 local terms energy: -132.382219 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -306.907801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.907801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.167703 (E_RNA) where: Base-Base interactions energy: -172.912 where: short stacking energy: -90.905 Base-Backbone interact. energy: -0.711 local terms energy: -133.545543 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.260 (S_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: 232 Temperature: 1.100000 Total energy: -262.483482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.483482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.779078 (E_RNA) where: Base-Base interactions energy: -154.971 where: short stacking energy: -67.170 Base-Backbone interact. energy: -0.181 local terms energy: -107.627001 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.296 (S_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: 232 Temperature: 1.150000 Total energy: -287.361814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.361814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.361814 (E_RNA) where: Base-Base interactions energy: -176.108 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.187 local terms energy: -111.067598 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -245.899124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.899124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.204788 (E_RNA) where: Base-Base interactions energy: -144.598 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.446 local terms energy: -101.160860 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -241.165501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.165501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.358427 (E_RNA) where: Base-Base interactions energy: -141.360 where: short stacking energy: -70.793 Base-Backbone interact. energy: -0.544 local terms energy: -99.454876 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -200.697657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.697657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.910359 (E_RNA) where: Base-Base interactions energy: -119.741 where: short stacking energy: -66.237 Base-Backbone interact. energy: -0.455 local terms energy: -80.713620 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -218.847114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.847114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.131228 (E_RNA) where: Base-Base interactions energy: -129.290 where: short stacking energy: -52.986 Base-Backbone interact. energy: -0.388 local terms energy: -89.453782 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -7.484 Dist. restrs. and SS energy: 0.284 (S_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: 233 Temperature: 0.900000 Total energy: -400.567956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.567956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.784221 (E_RNA) where: Base-Base interactions energy: -274.074 where: short stacking energy: -110.914 Base-Backbone interact. energy: -1.498 local terms energy: -125.212476 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. 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: -338.324937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.324937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.337332 (E_RNA) where: Base-Base interactions energy: -207.972 where: short stacking energy: -103.691 Base-Backbone interact. energy: -0.325 local terms energy: -130.040040 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -317.723828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.723828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.895757 (E_RNA) where: Base-Base interactions energy: -190.562 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.580 local terms energy: -126.754023 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -296.995655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.995655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.159828 (E_RNA) where: Base-Base interactions energy: -177.837 where: short stacking energy: -93.829 Base-Backbone interact. energy: 0.699 local terms energy: -120.021574 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.164 (S_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: 233 Temperature: 1.100000 Total energy: -265.814997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.814997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.380963 (E_RNA) where: Base-Base interactions energy: -143.480 where: short stacking energy: -75.865 Base-Backbone interact. energy: -0.244 local terms energy: -122.657186 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.566 (S_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: 233 Temperature: 1.150000 Total energy: -289.723587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.723587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.813512 (E_RNA) where: Base-Base interactions energy: -180.340 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.788 local terms energy: -108.685370 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. 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: -235.353445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.353445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.353445 (E_RNA) where: Base-Base interactions energy: -143.353 where: short stacking energy: -74.982 Base-Backbone interact. energy: -0.509 local terms energy: -91.491353 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -239.395442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.395442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.409645 (E_RNA) where: Base-Base interactions energy: -134.936 where: short stacking energy: -63.359 Base-Backbone interact. energy: -0.098 local terms energy: -104.376293 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -219.643199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.643199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.708410 (E_RNA) where: Base-Base interactions energy: -124.071 where: short stacking energy: -57.605 Base-Backbone interact. energy: 0.159 local terms energy: -95.795812 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -217.425735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.425735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.240693 (E_RNA) where: Base-Base interactions energy: -136.054 where: short stacking energy: -59.094 Base-Backbone interact. energy: -0.857 local terms energy: -81.329547 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.815 (S_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: 234 Temperature: 0.900000 Total energy: -392.041512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.041512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.064408 (E_RNA) where: Base-Base interactions energy: -269.489 where: short stacking energy: -115.229 Base-Backbone interact. energy: -1.153 local terms energy: -121.422599 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -338.051016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.051016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.159362 (E_RNA) where: Base-Base interactions energy: -206.514 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.828 local terms energy: -130.817541 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -316.552500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.552500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.233618 (E_RNA) where: Base-Base interactions energy: -188.862 where: short stacking energy: -90.014 Base-Backbone interact. energy: -0.138 local terms energy: -128.232706 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. 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: -304.726097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.726097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.889826 (E_RNA) where: Base-Base interactions energy: -195.212 where: short stacking energy: -98.355 Base-Backbone interact. energy: -0.220 local terms energy: -109.457433 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.164 (S_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: 234 Temperature: 1.100000 Total energy: -270.598308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.598308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.748247 (E_RNA) where: Base-Base interactions energy: -159.047 where: short stacking energy: -69.219 Base-Backbone interact. energy: 0.513 local terms energy: -112.213845 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -251.023576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.023576 (E_RNA) where: Base-Base interactions energy: -140.403 where: short stacking energy: -68.189 Base-Backbone interact. energy: 0.350 local terms energy: -110.969835 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -15.176 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -251.785495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.785495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.806934 (E_RNA) where: Base-Base interactions energy: -146.579 where: short stacking energy: -79.881 Base-Backbone interact. energy: -1.418 local terms energy: -103.809337 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -227.986042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.986042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.089563 (E_RNA) where: Base-Base interactions energy: -127.018 where: short stacking energy: -58.473 Base-Backbone interact. energy: -0.344 local terms energy: -100.727208 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -220.286646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.286646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.305242 (E_RNA) where: Base-Base interactions energy: -137.222 where: short stacking energy: -68.577 Base-Backbone interact. energy: -0.176 local terms energy: -82.907305 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -2.272 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -204.075175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.075175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.419532 (E_RNA) where: Base-Base interactions energy: -117.775 where: short stacking energy: -50.387 Base-Backbone interact. energy: -0.132 local terms energy: -86.511949 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.344 (S_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: 235 Temperature: 0.900000 Total energy: -403.706706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.706706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.816859 (E_RNA) where: Base-Base interactions energy: -272.809 where: short stacking energy: -117.965 Base-Backbone interact. energy: -1.245 local terms energy: -129.762704 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -339.616899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.616899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.791655 (E_RNA) where: Base-Base interactions energy: -209.670 where: short stacking energy: -114.400 Base-Backbone interact. energy: -0.037 local terms energy: -130.084733 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -335.207629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.207629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.309069 (E_RNA) where: Base-Base interactions energy: -215.472 where: short stacking energy: -109.764 Base-Backbone interact. energy: -0.013 local terms energy: -119.823755 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. 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: -319.765582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.765582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.792249 (E_RNA) where: Base-Base interactions energy: -193.856 where: short stacking energy: -100.378 Base-Backbone interact. energy: 0.306 local terms energy: -126.242406 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.027 (S_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: 235 Temperature: 1.100000 Total energy: -278.642007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.642007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.841964 (E_RNA) where: Base-Base interactions energy: -173.513 where: short stacking energy: -82.511 Base-Backbone interact. energy: -0.108 local terms energy: -105.220408 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -260.194628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.194628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.023774 (E_RNA) where: Base-Base interactions energy: -157.010 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.347 local terms energy: -103.667491 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -236.891027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.891027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.052180 (E_RNA) where: Base-Base interactions energy: -132.439 where: short stacking energy: -70.738 Base-Backbone interact. energy: -0.778 local terms energy: -103.835065 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. 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: -245.414432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.414432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.540825 (E_RNA) where: Base-Base interactions energy: -141.682 where: short stacking energy: -66.699 Base-Backbone interact. energy: 1.689 local terms energy: -105.548400 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.126 (S_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: 235 Temperature: 1.300000 Total energy: -235.675971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.675971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.861007 (E_RNA) where: Base-Base interactions energy: -143.116 where: short stacking energy: -64.576 Base-Backbone interact. energy: -0.087 local terms energy: -92.658395 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -206.833172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.833172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.473198 (E_RNA) where: Base-Base interactions energy: -121.938 where: short stacking energy: -51.603 Base-Backbone interact. energy: -0.125 local terms energy: -85.410620 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.640 (S_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: 236 Temperature: 0.900000 Total energy: -410.099844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.099844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.188672 (E_RNA) where: Base-Base interactions energy: -273.681 where: short stacking energy: -108.673 Base-Backbone interact. energy: -0.788 local terms energy: -135.719484 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -331.062383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.062383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.219149 (E_RNA) where: Base-Base interactions energy: -203.219 where: short stacking energy: -111.673 Base-Backbone interact. energy: -0.101 local terms energy: -127.898659 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -342.962915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.962915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.203884 (E_RNA) where: Base-Base interactions energy: -211.007 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.703 local terms energy: -131.494426 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. 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: -316.346799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.346799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.041528 (E_RNA) where: Base-Base interactions energy: -200.658 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.778 local terms energy: -115.605489 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.695 (S_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: 236 Temperature: 1.100000 Total energy: -273.745279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.745279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.798980 (E_RNA) where: Base-Base interactions energy: -166.016 where: short stacking energy: -65.672 Base-Backbone interact. energy: -0.943 local terms energy: -106.839418 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.054 (S_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: 236 Temperature: 1.150000 Total energy: -253.764492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.764492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.922216 (E_RNA) where: Base-Base interactions energy: -142.414 where: short stacking energy: -73.283 Base-Backbone interact. energy: -2.017 local terms energy: -109.491604 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -237.909354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.909354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.971979 (E_RNA) where: Base-Base interactions energy: -141.058 where: short stacking energy: -60.081 Base-Backbone interact. energy: -1.141 local terms energy: -95.772918 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -239.919119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.919119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.924494 (E_RNA) where: Base-Base interactions energy: -142.029 where: short stacking energy: -69.300 Base-Backbone interact. energy: 0.328 local terms energy: -98.224018 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.005 (S_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: 236 Temperature: 1.300000 Total energy: -234.613004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.613004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.716545 (E_RNA) where: Base-Base interactions energy: -140.184 where: short stacking energy: -62.038 Base-Backbone interact. energy: -1.348 local terms energy: -93.184843 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. 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: -218.501612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.501612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.891892 (E_RNA) where: Base-Base interactions energy: -128.757 where: short stacking energy: -58.585 Base-Backbone interact. energy: -1.622 local terms energy: -88.512080 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.390 (S_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: 237 Temperature: 0.900000 Total energy: -405.866370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.866370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.100367 (E_RNA) where: Base-Base interactions energy: -264.254 where: short stacking energy: -113.340 Base-Backbone interact. energy: -0.807 local terms energy: -141.039212 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. 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: -340.835206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.835206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.891071 (E_RNA) where: Base-Base interactions energy: -212.667 where: short stacking energy: -111.878 Base-Backbone interact. energy: -0.599 local terms energy: -127.625351 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -312.442358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.442358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.556995 (E_RNA) where: Base-Base interactions energy: -191.947 where: short stacking energy: -94.761 Base-Backbone interact. energy: -0.045 local terms energy: -120.565678 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -335.132142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.132142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.489588 (E_RNA) where: Base-Base interactions energy: -211.949 where: short stacking energy: -101.219 Base-Backbone interact. energy: -1.295 local terms energy: -122.245612 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -308.211655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.211655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.495195 (E_RNA) where: Base-Base interactions energy: -177.988 where: short stacking energy: -93.330 Base-Backbone interact. energy: -1.181 local terms energy: -129.326183 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -256.423724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.423724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.548174 (E_RNA) where: Base-Base interactions energy: -149.539 where: short stacking energy: -78.432 Base-Backbone interact. energy: -0.321 local terms energy: -106.687854 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -251.023677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.023677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.494873 (E_RNA) where: Base-Base interactions energy: -148.311 where: short stacking energy: -83.639 Base-Backbone interact. energy: -0.086 local terms energy: -103.098052 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -249.679546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.679546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.793227 (E_RNA) where: Base-Base interactions energy: -156.821 where: short stacking energy: -70.668 Base-Backbone interact. energy: -0.176 local terms energy: -92.796496 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.114 (S_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: 237 Temperature: 1.300000 Total energy: -226.738532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.738532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.953359 (E_RNA) where: Base-Base interactions energy: -126.446 where: short stacking energy: -59.134 Base-Backbone interact. energy: -0.114 local terms energy: -100.393596 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. 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: -216.197956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.197956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.452700 (E_RNA) where: Base-Base interactions energy: -119.532 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.145 local terms energy: -96.776323 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 0.255 (S_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: 238 Temperature: 0.900000 Total energy: -407.755320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.755320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.779778 (E_RNA) where: Base-Base interactions energy: -275.030 where: short stacking energy: -125.456 Base-Backbone interact. energy: 0.513 local terms energy: -133.262926 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -340.075828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.075828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.158126 (E_RNA) where: Base-Base interactions energy: -216.514 where: short stacking energy: -107.234 Base-Backbone interact. energy: 0.402 local terms energy: -124.046635 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.082 (S_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: 238 Temperature: 1.000000 Total energy: -331.771137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.771137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.816015 (E_RNA) where: Base-Base interactions energy: -211.482 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.436 local terms energy: -119.897905 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.045 (S_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: 238 Temperature: 1.050000 Total energy: -288.458653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.458653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.611264 (E_RNA) where: Base-Base interactions energy: -169.902 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.026 local terms energy: -118.683131 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.153 (S_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: 238 Temperature: 1.100000 Total energy: -280.128573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.128573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.855064 (E_RNA) where: Base-Base interactions energy: -163.882 where: short stacking energy: -90.737 Base-Backbone interact. energy: -0.473 local terms energy: -116.500467 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -268.040994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.040994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.250931 (E_RNA) where: Base-Base interactions energy: -163.903 where: short stacking energy: -71.465 Base-Backbone interact. energy: -0.978 local terms energy: -103.369361 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -251.099245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.099245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.977114 (E_RNA) where: Base-Base interactions energy: -143.288 where: short stacking energy: -63.796 Base-Backbone interact. energy: -0.071 local terms energy: -108.618561 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -236.222169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.222169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.419093 (E_RNA) where: Base-Base interactions energy: -145.484 where: short stacking energy: -73.439 Base-Backbone interact. energy: -0.533 local terms energy: -90.401335 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -243.226043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.226043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.429597 (E_RNA) where: Base-Base interactions energy: -149.003 where: short stacking energy: -67.396 Base-Backbone interact. energy: -0.090 local terms energy: -94.336440 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.204 (S_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: 238 Temperature: 1.350000 Total energy: -217.111674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.111674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.247922 (E_RNA) where: Base-Base interactions energy: -119.447 where: short stacking energy: -51.497 Base-Backbone interact. energy: 1.319 local terms energy: -99.120014 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.136 (S_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: 239 Temperature: 0.900000 Total energy: -413.330129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.330129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.535359 (E_RNA) where: Base-Base interactions energy: -281.451 where: short stacking energy: -120.202 Base-Backbone interact. energy: 0.782 local terms energy: -132.866250 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -339.546244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.546244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.599284 (E_RNA) where: Base-Base interactions energy: -207.450 where: short stacking energy: -96.751 Base-Backbone interact. energy: -0.234 local terms energy: -131.916033 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.053 (S_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: 239 Temperature: 1.000000 Total energy: -331.892309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.892309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.364547 (E_RNA) where: Base-Base interactions energy: -200.773 where: short stacking energy: -95.669 Base-Backbone interact. energy: -0.483 local terms energy: -131.108771 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -277.100741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.100741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.111950 (E_RNA) where: Base-Base interactions energy: -165.875 where: short stacking energy: -84.737 Base-Backbone interact. energy: -0.769 local terms energy: -110.468716 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -304.700984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.700984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.778733 (E_RNA) where: Base-Base interactions energy: -191.007 where: short stacking energy: -94.570 Base-Backbone interact. energy: -0.021 local terms energy: -113.750821 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.078 (S_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: 239 Temperature: 1.150000 Total energy: -260.580065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.580065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.671725 (E_RNA) where: Base-Base interactions energy: -150.546 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.991 local terms energy: -109.134482 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -247.483641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.483641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.631763 (E_RNA) where: Base-Base interactions energy: -147.564 where: short stacking energy: -72.039 Base-Backbone interact. energy: -0.538 local terms energy: -99.529852 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -232.354143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.354143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.781864 (E_RNA) where: Base-Base interactions energy: -139.526 where: short stacking energy: -70.165 Base-Backbone interact. energy: 1.106 local terms energy: -94.362002 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -236.499757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.499757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.541875 (E_RNA) where: Base-Base interactions energy: -132.794 where: short stacking energy: -60.082 Base-Backbone interact. energy: -0.898 local terms energy: -102.849986 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 0.042 (S_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: 239 Temperature: 1.350000 Total energy: -212.234707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.234707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.594535 (E_RNA) where: Base-Base interactions energy: -133.679 where: short stacking energy: -57.914 Base-Backbone interact. energy: -0.322 local terms energy: -78.593733 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.360 (S_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: 240 Temperature: 0.900000 Total energy: -401.394007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.394007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.508791 (E_RNA) where: Base-Base interactions energy: -263.512 where: short stacking energy: -120.582 Base-Backbone interact. energy: 2.095 local terms energy: -140.092407 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -350.192839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.192839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.334876 (E_RNA) where: Base-Base interactions energy: -215.439 where: short stacking energy: -117.573 Base-Backbone interact. energy: -0.455 local terms energy: -134.440890 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.142 (S_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: 240 Temperature: 1.000000 Total energy: -325.285567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.285567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.333525 (E_RNA) where: Base-Base interactions energy: -215.975 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.013 local terms energy: -109.344970 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -287.375441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.375441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.375441 (E_RNA) where: Base-Base interactions energy: -171.327 where: short stacking energy: -89.542 Base-Backbone interact. energy: -0.694 local terms energy: -115.355173 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -311.435317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.435317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.001293 (E_RNA) where: Base-Base interactions energy: -196.214 where: short stacking energy: -98.650 Base-Backbone interact. energy: -0.200 local terms energy: -115.587910 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.566 (S_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: 240 Temperature: 1.150000 Total energy: -250.586696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.586696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.724148 (E_RNA) where: Base-Base interactions energy: -152.409 where: short stacking energy: -77.029 Base-Backbone interact. energy: -0.294 local terms energy: -98.021859 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -248.645434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.645434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.996462 (E_RNA) where: Base-Base interactions energy: -154.996 where: short stacking energy: -69.651 Base-Backbone interact. energy: -0.174 local terms energy: -93.827105 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -235.157542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.157542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.157542 (E_RNA) where: Base-Base interactions energy: -141.994 where: short stacking energy: -74.632 Base-Backbone interact. energy: -0.446 local terms energy: -92.718059 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -16.339 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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -228.849443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.849443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.888319 (E_RNA) where: Base-Base interactions energy: -132.787 where: short stacking energy: -54.515 Base-Backbone interact. energy: -0.059 local terms energy: -96.041978 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -213.658367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.658367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.701695 (E_RNA) where: Base-Base interactions energy: -122.521 where: short stacking energy: -51.652 Base-Backbone interact. energy: -0.353 local terms energy: -90.827864 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.043 (S_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: 241 Temperature: 0.900000 Total energy: -420.376528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.376528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.704260 (E_RNA) where: Base-Base interactions energy: -290.111 where: short stacking energy: -124.106 Base-Backbone interact. energy: -0.570 local terms energy: -130.022567 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -351.056713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.056713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.396191 (E_RNA) where: Base-Base interactions energy: -216.866 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.431 local terms energy: -134.099323 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.339 (S_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: 241 Temperature: 1.000000 Total energy: -305.310407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.310407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.532069 (E_RNA) where: Base-Base interactions energy: -185.973 where: short stacking energy: -94.786 Base-Backbone interact. energy: -1.583 local terms energy: -117.976205 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -323.830819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.830819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.673749 (E_RNA) where: Base-Base interactions energy: -196.372 where: short stacking energy: -96.360 Base-Backbone interact. energy: -0.068 local terms energy: -128.233967 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -273.691941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.691941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.955136 (E_RNA) where: Base-Base interactions energy: -167.063 where: short stacking energy: -69.982 Base-Backbone interact. energy: -0.602 local terms energy: -106.290141 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.263 (S_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: 241 Temperature: 1.150000 Total energy: -247.680744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.680744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.847230 (E_RNA) where: Base-Base interactions energy: -143.092 where: short stacking energy: -77.914 Base-Backbone interact. energy: -0.339 local terms energy: -104.415631 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. 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: -238.310845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.310845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.310845 (E_RNA) where: Base-Base interactions energy: -142.996 where: short stacking energy: -72.502 Base-Backbone interact. energy: -0.627 local terms energy: -94.687406 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -15.207 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: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -229.265872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.265872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.338097 (E_RNA) where: Base-Base interactions energy: -130.203 where: short stacking energy: -59.136 Base-Backbone interact. energy: -0.458 local terms energy: -98.677422 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -236.195529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.195529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.466502 (E_RNA) where: Base-Base interactions energy: -143.103 where: short stacking energy: -67.194 Base-Backbone interact. energy: -0.148 local terms energy: -93.214796 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -248.283527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.283527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.343540 (E_RNA) where: Base-Base interactions energy: -153.687 where: short stacking energy: -68.629 Base-Backbone interact. energy: -0.972 local terms energy: -93.685001 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.060 (S_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: 242 Temperature: 0.900000 Total energy: -414.988125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.988125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.048317 (E_RNA) where: Base-Base interactions energy: -291.632 where: short stacking energy: -122.632 Base-Backbone interact. energy: -0.475 local terms energy: -122.941723 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -334.891184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.891184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.226897 (E_RNA) where: Base-Base interactions energy: -208.514 where: short stacking energy: -103.911 Base-Backbone interact. energy: -0.417 local terms energy: -126.296470 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -339.253093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.253093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.438451 (E_RNA) where: Base-Base interactions energy: -202.402 where: short stacking energy: -111.630 Base-Backbone interact. energy: -0.014 local terms energy: -137.021902 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.185 (S_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: 242 Temperature: 1.050000 Total energy: -314.111696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.111696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.226025 (E_RNA) where: Base-Base interactions energy: -189.240 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.317 local terms energy: -124.669003 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.114 (S_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: 242 Temperature: 1.100000 Total energy: -274.522558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.522558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.623080 (E_RNA) where: Base-Base interactions energy: -161.644 where: short stacking energy: -86.620 Base-Backbone interact. energy: -0.143 local terms energy: -112.836665 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.101 (S_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: 242 Temperature: 1.150000 Total energy: -242.102216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.102216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.442938 (E_RNA) where: Base-Base interactions energy: -148.199 where: short stacking energy: -67.203 Base-Backbone interact. energy: -0.323 local terms energy: -93.920867 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -241.754925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.754925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.932754 (E_RNA) where: Base-Base interactions energy: -139.951 where: short stacking energy: -65.731 Base-Backbone interact. energy: 0.786 local terms energy: -102.768017 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -224.506476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.506476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.237819 (E_RNA) where: Base-Base interactions energy: -134.620 where: short stacking energy: -62.503 Base-Backbone interact. energy: -0.250 local terms energy: -90.368211 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -225.274001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.274001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.292317 (E_RNA) where: Base-Base interactions energy: -142.391 where: short stacking energy: -69.199 Base-Backbone interact. energy: 0.436 local terms energy: -83.337796 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -217.703942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.703942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.865161 (E_RNA) where: Base-Base interactions energy: -131.410 where: short stacking energy: -53.759 Base-Backbone interact. energy: -0.468 local terms energy: -85.986913 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 0.161 (S_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: 243 Temperature: 0.900000 Total energy: -402.493142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.493142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.574604 (E_RNA) where: Base-Base interactions energy: -273.826 where: short stacking energy: -109.871 Base-Backbone interact. energy: -1.335 local terms energy: -127.413091 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -352.253353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.253353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.381384 (E_RNA) where: Base-Base interactions energy: -222.321 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.021 local terms energy: -130.039743 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -304.397479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.397479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.416173 (E_RNA) where: Base-Base interactions energy: -184.220 where: short stacking energy: -94.589 Base-Backbone interact. energy: -0.308 local terms energy: -119.888135 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.019 (S_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: 243 Temperature: 1.050000 Total energy: -310.815145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.815145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.011505 (E_RNA) where: Base-Base interactions energy: -201.499 where: short stacking energy: -101.299 Base-Backbone interact. energy: -0.698 local terms energy: -108.814626 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.196 (S_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: 243 Temperature: 1.100000 Total energy: -266.958399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.958399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.958399 (E_RNA) where: Base-Base interactions energy: -151.791 where: short stacking energy: -83.822 Base-Backbone interact. energy: -0.670 local terms energy: -114.497912 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -303.923381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.923381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.077750 (E_RNA) where: Base-Base interactions energy: -184.692 where: short stacking energy: -91.593 Base-Backbone interact. energy: -0.593 local terms energy: -118.792322 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.154 (S_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: 243 Temperature: 1.200000 Total energy: -235.599524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.599524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.644624 (E_RNA) where: Base-Base interactions energy: -133.671 where: short stacking energy: -64.366 Base-Backbone interact. energy: -0.698 local terms energy: -101.276366 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -231.636111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.636111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.990481 (E_RNA) where: Base-Base interactions energy: -140.750 where: short stacking energy: -64.768 Base-Backbone interact. energy: -0.332 local terms energy: -90.908206 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -232.442936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.442936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.495216 (E_RNA) where: Base-Base interactions energy: -146.906 where: short stacking energy: -64.550 Base-Backbone interact. energy: 0.860 local terms energy: -86.449557 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -219.556352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.556352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.675522 (E_RNA) where: Base-Base interactions energy: -126.930 where: short stacking energy: -51.618 Base-Backbone interact. energy: -0.743 local terms energy: -92.002787 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.119 (S_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: 244 Temperature: 0.900000 Total energy: -414.901171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.901171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.033966 (E_RNA) where: Base-Base interactions energy: -277.994 where: short stacking energy: -132.796 Base-Backbone interact. energy: 0.432 local terms energy: -137.471368 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -334.940561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.940561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.005658 (E_RNA) where: Base-Base interactions energy: -207.413 where: short stacking energy: -100.663 Base-Backbone interact. energy: -0.117 local terms energy: -127.475878 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.065 (S_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: 244 Temperature: 1.000000 Total energy: -324.943122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.943122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.644532 (E_RNA) where: Base-Base interactions energy: -203.053 where: short stacking energy: -92.629 Base-Backbone interact. energy: -0.463 local terms energy: -122.129048 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -280.494320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.494320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.853111 (E_RNA) where: Base-Base interactions energy: -173.027 where: short stacking energy: -87.091 Base-Backbone interact. energy: -0.580 local terms energy: -107.246607 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -257.249151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.249151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.312155 (E_RNA) where: Base-Base interactions energy: -147.580 where: short stacking energy: -75.026 Base-Backbone interact. energy: -1.470 local terms energy: -108.262713 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -257.582718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.582718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.778061 (E_RNA) where: Base-Base interactions energy: -139.220 where: short stacking energy: -70.810 Base-Backbone interact. energy: -0.322 local terms energy: -118.236025 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -238.752362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.752362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.852911 (E_RNA) where: Base-Base interactions energy: -154.724 where: short stacking energy: -63.591 Base-Backbone interact. energy: -0.558 local terms energy: -83.571367 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -237.687239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.687239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.890816 (E_RNA) where: Base-Base interactions energy: -135.353 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.495 local terms energy: -103.043056 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -223.316496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.316496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.500940 (E_RNA) where: Base-Base interactions energy: -136.633 where: short stacking energy: -61.726 Base-Backbone interact. energy: -0.988 local terms energy: -85.879639 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -221.080602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.080602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.891640 (E_RNA) where: Base-Base interactions energy: -137.697 where: short stacking energy: -55.728 Base-Backbone interact. energy: -1.908 local terms energy: -82.287232 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.811 (S_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: 245 Temperature: 0.900000 Total energy: -384.840274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.840274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.840274 (E_RNA) where: Base-Base interactions energy: -265.361 where: short stacking energy: -110.551 Base-Backbone interact. energy: -0.816 local terms energy: -118.663478 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -336.821003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.821003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.984104 (E_RNA) where: Base-Base interactions energy: -212.213 where: short stacking energy: -107.248 Base-Backbone interact. energy: -0.050 local terms energy: -124.720737 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -326.647132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.647132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.016334 (E_RNA) where: Base-Base interactions energy: -210.140 where: short stacking energy: -97.836 Base-Backbone interact. energy: 0.130 local terms energy: -117.006112 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -268.144851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.144851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.144851 (E_RNA) where: Base-Base interactions energy: -148.159 where: short stacking energy: -70.748 Base-Backbone interact. energy: -0.422 local terms energy: -119.564606 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -17.187 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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -268.494089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.494089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.214129 (E_RNA) where: Base-Base interactions energy: -168.258 where: short stacking energy: -80.648 Base-Backbone interact. energy: -0.210 local terms energy: -100.746717 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.720 (S_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: -244.870598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.870598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.885527 (E_RNA) where: Base-Base interactions energy: -149.000 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.551 local terms energy: -95.334506 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -243.550490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.550490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.797195 (E_RNA) where: Base-Base interactions energy: -139.483 where: short stacking energy: -76.739 Base-Backbone interact. energy: -0.721 local terms energy: -103.593420 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -237.866529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.866529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.056044 (E_RNA) where: Base-Base interactions energy: -147.251 where: short stacking energy: -67.960 Base-Backbone interact. energy: -0.243 local terms energy: -90.562156 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -221.680391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.680391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.978351 (E_RNA) where: Base-Base interactions energy: -132.574 where: short stacking energy: -57.331 Base-Backbone interact. energy: -0.676 local terms energy: -88.727840 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -216.611152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.611152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.022169 (E_RNA) where: Base-Base interactions energy: -125.936 where: short stacking energy: -51.624 Base-Backbone interact. energy: -0.397 local terms energy: -90.689456 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.411 (S_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: 246 Temperature: 0.900000 Total energy: -410.095918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.095918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.126790 (E_RNA) where: Base-Base interactions energy: -274.966 where: short stacking energy: -120.501 Base-Backbone interact. energy: 0.559 local terms energy: -135.720104 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. 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: -330.679371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.679371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.931918 (E_RNA) where: Base-Base interactions energy: -212.546 where: short stacking energy: -101.781 Base-Backbone interact. energy: -0.997 local terms energy: -117.388153 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -337.789247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.789247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.808626 (E_RNA) where: Base-Base interactions energy: -216.045 where: short stacking energy: -114.393 Base-Backbone interact. energy: -0.239 local terms energy: -121.524684 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -308.044957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.044957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.137364 (E_RNA) where: Base-Base interactions energy: -185.896 where: short stacking energy: -95.709 Base-Backbone interact. energy: -0.044 local terms energy: -122.197301 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -266.311894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.311894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.407191 (E_RNA) where: Base-Base interactions energy: -163.222 where: short stacking energy: -80.710 Base-Backbone interact. energy: -0.916 local terms energy: -102.269122 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.095 (S_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: -253.434540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.434540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.485114 (E_RNA) where: Base-Base interactions energy: -156.407 where: short stacking energy: -77.568 Base-Backbone interact. energy: -0.162 local terms energy: -96.916174 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -245.104905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.104905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.473777 (E_RNA) where: Base-Base interactions energy: -148.118 where: short stacking energy: -67.396 Base-Backbone interact. energy: -0.788 local terms energy: -96.568431 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -238.145427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.145427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.156697 (E_RNA) where: Base-Base interactions energy: -139.604 where: short stacking energy: -67.227 Base-Backbone interact. energy: -0.297 local terms energy: -98.256223 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -231.347146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.347146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.392183 (E_RNA) where: Base-Base interactions energy: -144.353 where: short stacking energy: -68.500 Base-Backbone interact. energy: -0.383 local terms energy: -86.655906 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -231.448851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.448851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.490176 (E_RNA) where: Base-Base interactions energy: -138.701 where: short stacking energy: -67.242 Base-Backbone interact. energy: -0.435 local terms energy: -92.353864 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.041 (S_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: 247 Temperature: 0.900000 Total energy: -398.785246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.785246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.052234 (E_RNA) where: Base-Base interactions energy: -257.534 where: short stacking energy: -113.675 Base-Backbone interact. energy: -1.146 local terms energy: -140.372244 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -331.810192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.810192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.984525 (E_RNA) where: Base-Base interactions energy: -207.833 where: short stacking energy: -108.070 Base-Backbone interact. energy: -0.287 local terms energy: -123.865000 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.174 (S_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: 247 Temperature: 1.000000 Total energy: -326.802484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.802484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.870997 (E_RNA) where: Base-Base interactions energy: -213.014 where: short stacking energy: -91.406 Base-Backbone interact. energy: -0.350 local terms energy: -113.506599 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -315.360140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.360140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.372589 (E_RNA) where: Base-Base interactions energy: -193.535 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.717 local terms energy: -121.120705 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -269.492302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.492302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.625236 (E_RNA) where: Base-Base interactions energy: -149.879 where: short stacking energy: -76.715 Base-Backbone interact. energy: -0.116 local terms energy: -119.629676 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.133 (S_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: 247 Temperature: 1.150000 Total energy: -254.754125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.754125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.912094 (E_RNA) where: Base-Base interactions energy: -152.738 where: short stacking energy: -78.153 Base-Backbone interact. energy: -0.757 local terms energy: -101.417398 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -250.090498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.090498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.304558 (E_RNA) where: Base-Base interactions energy: -144.029 where: short stacking energy: -72.962 Base-Backbone interact. energy: -0.225 local terms energy: -106.050423 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.214 (S_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: 247 Temperature: 1.250000 Total energy: -237.827212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.827212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.904846 (E_RNA) where: Base-Base interactions energy: -145.722 where: short stacking energy: -63.774 Base-Backbone interact. energy: -1.541 local terms energy: -90.642354 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -225.325597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.325597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.530222 (E_RNA) where: Base-Base interactions energy: -131.200 where: short stacking energy: -60.215 Base-Backbone interact. energy: -0.297 local terms energy: -94.033063 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -221.159042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.159042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.467275 (E_RNA) where: Base-Base interactions energy: -129.940 where: short stacking energy: -55.165 Base-Backbone interact. energy: 0.505 local terms energy: -93.032588 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 1.308 (S_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: 248 Temperature: 0.900000 Total energy: -397.992323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.992323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.994346 (E_RNA) where: Base-Base interactions energy: -270.244 where: short stacking energy: -103.165 Base-Backbone interact. energy: -1.015 local terms energy: -126.735310 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -345.961497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.961497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.963917 (E_RNA) where: Base-Base interactions energy: -216.014 where: short stacking energy: -116.321 Base-Backbone interact. energy: -0.212 local terms energy: -129.737255 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -330.835226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.835226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.167447 (E_RNA) where: Base-Base interactions energy: -202.562 where: short stacking energy: -84.210 Base-Backbone interact. energy: -0.345 local terms energy: -128.260939 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.332 (S_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: 248 Temperature: 1.050000 Total energy: -314.915438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.915438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.929071 (E_RNA) where: Base-Base interactions energy: -195.379 where: short stacking energy: -87.492 Base-Backbone interact. energy: -0.263 local terms energy: -119.286899 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.014 (S_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: 248 Temperature: 1.100000 Total energy: -271.578610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.578610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.613292 (E_RNA) where: Base-Base interactions energy: -155.937 where: short stacking energy: -80.169 Base-Backbone interact. energy: 0.691 local terms energy: -116.367842 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -263.321445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.321445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.321445 (E_RNA) where: Base-Base interactions energy: -165.103 where: short stacking energy: -77.757 Base-Backbone interact. energy: -0.418 local terms energy: -97.800837 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -231.578159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.578159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.621954 (E_RNA) where: Base-Base interactions energy: -134.436 where: short stacking energy: -65.754 Base-Backbone interact. energy: -0.582 local terms energy: -96.603352 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -235.906940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.906940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.067921 (E_RNA) where: Base-Base interactions energy: -141.293 where: short stacking energy: -57.149 Base-Backbone interact. energy: -0.267 local terms energy: -94.507812 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -228.070006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.070006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.335556 (E_RNA) where: Base-Base interactions energy: -141.138 where: short stacking energy: -63.722 Base-Backbone interact. energy: -0.480 local terms energy: -86.718070 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -203.635108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.635108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.663369 (E_RNA) where: Base-Base interactions energy: -125.869 where: short stacking energy: -53.386 Base-Backbone interact. energy: 4.816 local terms energy: -82.610653 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.028 (S_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: 249 Temperature: 0.900000 Total energy: -394.797621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.797621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.004869 (E_RNA) where: Base-Base interactions energy: -264.634 where: short stacking energy: -117.647 Base-Backbone interact. energy: 6.846 local terms energy: -137.216425 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. 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: -340.958918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.958918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.437538 (E_RNA) where: Base-Base interactions energy: -210.613 where: short stacking energy: -117.866 Base-Backbone interact. energy: -0.078 local terms energy: -130.746335 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -334.323347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.323347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.438116 (E_RNA) where: Base-Base interactions energy: -215.915 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.704 local terms energy: -117.819233 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.115 (S_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: 249 Temperature: 1.050000 Total energy: -305.963130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.963130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.017587 (E_RNA) where: Base-Base interactions energy: -189.212 where: short stacking energy: -82.242 Base-Backbone interact. energy: 3.202 local terms energy: -120.007612 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.054 (S_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: 249 Temperature: 1.100000 Total energy: -258.760751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.760751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.937057 (E_RNA) where: Base-Base interactions energy: -144.568 where: short stacking energy: -63.757 Base-Backbone interact. energy: -0.285 local terms energy: -114.083965 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -253.181372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.181372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.189308 (E_RNA) where: Base-Base interactions energy: -145.495 where: short stacking energy: -65.971 Base-Backbone interact. energy: -0.615 local terms energy: -107.079533 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -263.799805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.799805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.939724 (E_RNA) where: Base-Base interactions energy: -148.816 where: short stacking energy: -73.945 Base-Backbone interact. energy: -0.062 local terms energy: -115.061998 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -233.687329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.687329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.858281 (E_RNA) where: Base-Base interactions energy: -142.369 where: short stacking energy: -61.719 Base-Backbone interact. energy: -0.614 local terms energy: -90.875565 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -223.101493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.101493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.105472 (E_RNA) where: Base-Base interactions energy: -136.093 where: short stacking energy: -65.711 Base-Backbone interact. energy: -1.392 local terms energy: -85.620950 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -204.820006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.820006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.060972 (E_RNA) where: Base-Base interactions energy: -117.261 where: short stacking energy: -49.454 Base-Backbone interact. energy: -0.724 local terms energy: -87.076074 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.241 (S_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: 250 Temperature: 0.900000 Total energy: -407.462552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.462552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.476862 (E_RNA) where: Base-Base interactions energy: -271.255 where: short stacking energy: -121.424 Base-Backbone interact. energy: 0.128 local terms energy: -136.349211 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -343.320317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.320317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.455948 (E_RNA) where: Base-Base interactions energy: -210.063 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.169 local terms energy: -133.224162 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.136 (S_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: 250 Temperature: 1.000000 Total energy: -308.787936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.787936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791671 (E_RNA) where: Base-Base interactions energy: -199.674 where: short stacking energy: -88.609 Base-Backbone interact. energy: 0.006 local terms energy: -109.124228 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -333.932845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.932845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.025395 (E_RNA) where: Base-Base interactions energy: -200.478 where: short stacking energy: -101.220 Base-Backbone interact. energy: -0.522 local terms energy: -133.025413 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.093 (S_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: 250 Temperature: 1.100000 Total energy: -263.912940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.912940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.940978 (E_RNA) where: Base-Base interactions energy: -150.461 where: short stacking energy: -73.601 Base-Backbone interact. energy: -0.114 local terms energy: -113.365998 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -259.745580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.745580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.878356 (E_RNA) where: Base-Base interactions energy: -163.875 where: short stacking energy: -87.066 Base-Backbone interact. energy: -0.006 local terms energy: -95.997566 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -258.247786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.247786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.938375 (E_RNA) where: Base-Base interactions energy: -145.119 where: short stacking energy: -70.746 Base-Backbone interact. energy: -0.305 local terms energy: -113.514357 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -240.143948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.143948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.200192 (E_RNA) where: Base-Base interactions energy: -146.390 where: short stacking energy: -72.143 Base-Backbone interact. energy: 0.730 local terms energy: -94.539598 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -227.760854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.760854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.093384 (E_RNA) where: Base-Base interactions energy: -137.190 where: short stacking energy: -68.540 Base-Backbone interact. energy: -0.662 local terms energy: -90.241393 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. 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: -197.122808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.122808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.382399 (E_RNA) where: Base-Base interactions energy: -110.114 where: short stacking energy: -46.157 Base-Backbone interact. energy: -0.921 local terms energy: -86.347182 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.260 (S_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: 251 Temperature: 0.900000 Total energy: -410.643212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.643212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.670366 (E_RNA) where: Base-Base interactions energy: -270.263 where: short stacking energy: -119.076 Base-Backbone interact. energy: -2.406 local terms energy: -138.001532 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -330.018006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.018006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.177488 (E_RNA) where: Base-Base interactions energy: -205.923 where: short stacking energy: -99.630 Base-Backbone interact. energy: -0.173 local terms energy: -124.080779 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.159 (S_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: -316.212692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.212692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.536919 (E_RNA) where: Base-Base interactions energy: -198.532 where: short stacking energy: -81.256 Base-Backbone interact. energy: 0.576 local terms energy: -118.580792 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -334.374782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.374782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.524823 (E_RNA) where: Base-Base interactions energy: -204.609 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.105 local terms energy: -129.811464 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.150 (S_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: 251 Temperature: 1.100000 Total energy: -265.329438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.329438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.813834 (E_RNA) where: Base-Base interactions energy: -146.709 where: short stacking energy: -70.542 Base-Backbone interact. energy: -0.098 local terms energy: -119.007117 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -291.377716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.377716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.441157 (E_RNA) where: Base-Base interactions energy: -190.865 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.613 local terms energy: -99.963228 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -245.732479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.732479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.928033 (E_RNA) where: Base-Base interactions energy: -152.911 where: short stacking energy: -78.710 Base-Backbone interact. energy: -0.616 local terms energy: -92.400891 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -233.552280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.552280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.563615 (E_RNA) where: Base-Base interactions energy: -138.691 where: short stacking energy: -68.693 Base-Backbone interact. energy: 0.480 local terms energy: -95.352844 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.011 (S_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: 251 Temperature: 1.300000 Total energy: -249.683158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.683158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.792415 (E_RNA) where: Base-Base interactions energy: -143.239 where: short stacking energy: -63.570 Base-Backbone interact. energy: -0.995 local terms energy: -105.558349 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. 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: -226.428387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.428387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.447108 (E_RNA) where: Base-Base interactions energy: -128.949 where: short stacking energy: -60.378 Base-Backbone interact. energy: -0.665 local terms energy: -96.832279 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.019 (S_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: 252 Temperature: 0.900000 Total energy: -396.318493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.318493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.422961 (E_RNA) where: Base-Base interactions energy: -258.631 where: short stacking energy: -111.050 Base-Backbone interact. energy: -1.406 local terms energy: -136.385365 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -333.711458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.711458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.930064 (E_RNA) where: Base-Base interactions energy: -211.354 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.507 local terms energy: -122.069447 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -330.204503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.204503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.311109 (E_RNA) where: Base-Base interactions energy: -204.970 where: short stacking energy: -96.415 Base-Backbone interact. energy: -0.074 local terms energy: -126.267354 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 1.107 (S_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: 252 Temperature: 1.050000 Total energy: -307.527135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.643741 (E_RNA) where: Base-Base interactions energy: -197.149 where: short stacking energy: -93.712 Base-Backbone interact. energy: -0.346 local terms energy: -110.148775 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.117 (S_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: 252 Temperature: 1.100000 Total energy: -273.802676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.802676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.079410 (E_RNA) where: Base-Base interactions energy: -157.417 where: short stacking energy: -82.668 Base-Backbone interact. energy: -0.057 local terms energy: -116.605515 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.277 (S_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: 252 Temperature: 1.150000 Total energy: -264.332820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.332820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.449402 (E_RNA) where: Base-Base interactions energy: -159.493 where: short stacking energy: -71.907 Base-Backbone interact. energy: -0.777 local terms energy: -104.179219 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -246.211743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.211743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.559041 (E_RNA) where: Base-Base interactions energy: -137.648 where: short stacking energy: -67.097 Base-Backbone interact. energy: -1.020 local terms energy: -107.890895 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -244.561296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.561296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.843342 (E_RNA) where: Base-Base interactions energy: -137.164 where: short stacking energy: -66.945 Base-Backbone interact. energy: 2.091 local terms energy: -109.769652 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. 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: -239.056059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.056059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.113012 (E_RNA) where: Base-Base interactions energy: -137.009 where: short stacking energy: -70.847 Base-Backbone interact. energy: -0.346 local terms energy: -101.758285 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.057 (S_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: 252 Temperature: 1.350000 Total energy: -219.330467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.330467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.330467 (E_RNA) where: Base-Base interactions energy: -128.505 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.177 local terms energy: -90.647880 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -10.037 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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -398.030908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.030908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.318683 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -116.919 Base-Backbone interact. energy: -0.404 local terms energy: -127.973571 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -336.356525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.356525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.369252 (E_RNA) where: Base-Base interactions energy: -205.633 where: short stacking energy: -110.065 Base-Backbone interact. energy: -0.386 local terms energy: -130.350354 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -333.799371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.799371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.817170 (E_RNA) where: Base-Base interactions energy: -204.151 where: short stacking energy: -110.408 Base-Backbone interact. energy: -0.333 local terms energy: -129.332779 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.018 (S_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: 253 Temperature: 1.050000 Total energy: -291.034479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.034479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.400026 (E_RNA) where: Base-Base interactions energy: -166.744 where: short stacking energy: -96.651 Base-Backbone interact. energy: -0.922 local terms energy: -123.734012 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -314.778549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.778549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.304202 (E_RNA) where: Base-Base interactions energy: -193.273 where: short stacking energy: -94.370 Base-Backbone interact. energy: -0.146 local terms energy: -121.885140 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.526 (S_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: 253 Temperature: 1.150000 Total energy: -250.874781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.874781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.137653 (E_RNA) where: Base-Base interactions energy: -153.584 where: short stacking energy: -86.252 Base-Backbone interact. energy: 2.581 local terms energy: -100.133958 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -229.534984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.534984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.748839 (E_RNA) where: Base-Base interactions energy: -125.907 where: short stacking energy: -64.286 Base-Backbone interact. energy: 1.612 local terms energy: -105.453972 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -245.810887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.810887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.067420 (E_RNA) where: Base-Base interactions energy: -138.154 where: short stacking energy: -76.492 Base-Backbone interact. energy: 0.733 local terms energy: -108.645837 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -219.830059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.830059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.183692 (E_RNA) where: Base-Base interactions energy: -125.834 where: short stacking energy: -64.831 Base-Backbone interact. energy: -0.376 local terms energy: -93.973844 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 0.354 (S_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: 253 Temperature: 1.350000 Total energy: -227.025688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.025688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.333976 (E_RNA) where: Base-Base interactions energy: -136.134 where: short stacking energy: -58.071 Base-Backbone interact. energy: -0.478 local terms energy: -90.722115 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.308 (S_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: 254 Temperature: 0.900000 Total energy: -394.344677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.344677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.411198 (E_RNA) where: Base-Base interactions energy: -262.063 where: short stacking energy: -113.824 Base-Backbone interact. energy: 1.670 local terms energy: -134.017854 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -349.403311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.403311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.896950 (E_RNA) where: Base-Base interactions energy: -217.640 where: short stacking energy: -123.150 Base-Backbone interact. energy: -0.103 local terms energy: -132.154042 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -334.062065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.062065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.125870 (E_RNA) where: Base-Base interactions energy: -199.484 where: short stacking energy: -106.109 Base-Backbone interact. energy: -0.122 local terms energy: -134.520337 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.064 (S_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: 254 Temperature: 1.050000 Total energy: -274.483778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.483778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.511815 (E_RNA) where: Base-Base interactions energy: -167.881 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.330 local terms energy: -106.301195 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.028 (S_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: 254 Temperature: 1.100000 Total energy: -307.211984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.211984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.530407 (E_RNA) where: Base-Base interactions energy: -195.217 where: short stacking energy: -76.459 Base-Backbone interact. energy: 0.812 local terms energy: -113.126029 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.318 (S_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: 254 Temperature: 1.150000 Total energy: -291.319348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.319348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.319348 (E_RNA) where: Base-Base interactions energy: -183.471 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.097 local terms energy: -107.751614 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -254.821386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.821386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.892952 (E_RNA) where: Base-Base interactions energy: -153.120 where: short stacking energy: -65.525 Base-Backbone interact. energy: -0.879 local terms energy: -100.894420 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -237.257988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.257988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.329678 (E_RNA) where: Base-Base interactions energy: -136.570 where: short stacking energy: -67.360 Base-Backbone interact. energy: -0.317 local terms energy: -100.442796 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.072 (S_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: 254 Temperature: 1.300000 Total energy: -230.307196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.307196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.608534 (E_RNA) where: Base-Base interactions energy: -120.433 where: short stacking energy: -59.339 Base-Backbone interact. energy: 0.147 local terms energy: -110.322844 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -229.765532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.765532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.948662 (E_RNA) where: Base-Base interactions energy: -137.522 where: short stacking energy: -70.175 Base-Backbone interact. energy: -0.449 local terms energy: -91.977696 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.183 (S_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: 255 Temperature: 0.900000 Total energy: -394.558363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.558363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.283353 (E_RNA) where: Base-Base interactions energy: -265.759 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.768 local terms energy: -128.755874 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -353.612345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.612345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.812909 (E_RNA) where: Base-Base interactions energy: -214.501 where: short stacking energy: -116.231 Base-Backbone interact. energy: -0.125 local terms energy: -139.186921 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -321.519589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.519589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.618828 (E_RNA) where: Base-Base interactions energy: -196.928 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.111 local terms energy: -124.580182 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.099 (S_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: 255 Temperature: 1.050000 Total energy: -301.840671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.840671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.915610 (E_RNA) where: Base-Base interactions energy: -188.978 where: short stacking energy: -82.539 Base-Backbone interact. energy: -0.079 local terms energy: -112.858463 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.075 (S_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: 255 Temperature: 1.100000 Total energy: -278.084020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.084020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.362495 (E_RNA) where: Base-Base interactions energy: -170.956 where: short stacking energy: -89.296 Base-Backbone interact. energy: -0.104 local terms energy: -107.302162 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -258.602879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.602879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.792535 (E_RNA) where: Base-Base interactions energy: -142.641 where: short stacking energy: -73.096 Base-Backbone interact. energy: 0.120 local terms energy: -116.271769 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -260.650256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.650256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.892629 (E_RNA) where: Base-Base interactions energy: -161.140 where: short stacking energy: -76.017 Base-Backbone interact. energy: -0.170 local terms energy: -99.582022 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -220.178818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.178818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.493833 (E_RNA) where: Base-Base interactions energy: -131.254 where: short stacking energy: -56.569 Base-Backbone interact. energy: -0.685 local terms energy: -88.555072 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -238.660854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.660854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.730306 (E_RNA) where: Base-Base interactions energy: -135.472 where: short stacking energy: -64.276 Base-Backbone interact. energy: -0.560 local terms energy: -102.698389 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -227.496538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.496538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.699571 (E_RNA) where: Base-Base interactions energy: -129.833 where: short stacking energy: -53.840 Base-Backbone interact. energy: -0.480 local terms energy: -97.386565 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.203 (S_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: 256 Temperature: 0.900000 Total energy: -392.835979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.835979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.115081 (E_RNA) where: Base-Base interactions energy: -263.476 where: short stacking energy: -115.976 Base-Backbone interact. energy: -1.562 local terms energy: -128.076624 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. 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: -341.975139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.975139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.034864 (E_RNA) where: Base-Base interactions energy: -207.832 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.177 local terms energy: -135.025489 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -334.053390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.053390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.192497 (E_RNA) where: Base-Base interactions energy: -213.745 where: short stacking energy: -117.616 Base-Backbone interact. energy: -0.157 local terms energy: -120.290518 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.139 (S_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: 256 Temperature: 1.050000 Total energy: -309.936878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.936878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.038693 (E_RNA) where: Base-Base interactions energy: -204.214 where: short stacking energy: -83.562 Base-Backbone interact. energy: -0.211 local terms energy: -105.614194 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.102 (S_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: 256 Temperature: 1.100000 Total energy: -268.276318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.276318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.634389 (E_RNA) where: Base-Base interactions energy: -152.124 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.262 local terms energy: -116.247771 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.358 (S_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: 256 Temperature: 1.150000 Total energy: -261.251692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.251692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.932867 (E_RNA) where: Base-Base interactions energy: -145.380 where: short stacking energy: -81.594 Base-Backbone interact. energy: -0.152 local terms energy: -116.400685 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -252.554512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.554512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.638988 (E_RNA) where: Base-Base interactions energy: -143.678 where: short stacking energy: -71.870 Base-Backbone interact. energy: -0.270 local terms energy: -108.691480 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -237.556664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.556664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.637228 (E_RNA) where: Base-Base interactions energy: -142.294 where: short stacking energy: -62.045 Base-Backbone interact. energy: -0.362 local terms energy: -94.981579 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -220.896801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.896801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.951870 (E_RNA) where: Base-Base interactions energy: -127.610 where: short stacking energy: -49.465 Base-Backbone interact. energy: -0.323 local terms energy: -93.019258 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -215.196307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.196307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.356144 (E_RNA) where: Base-Base interactions energy: -125.487 where: short stacking energy: -60.725 Base-Backbone interact. energy: 0.987 local terms energy: -90.856808 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.160 (S_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: 257 Temperature: 0.900000 Total energy: -400.993251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.993251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.118384 (E_RNA) where: Base-Base interactions energy: -273.430 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.525 local terms energy: -127.163288 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -340.897518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.897518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.192520 (E_RNA) where: Base-Base interactions energy: -211.790 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.051 local terms energy: -129.351982 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -324.859552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.859552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.892301 (E_RNA) where: Base-Base interactions energy: -202.265 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.106 local terms energy: -122.520930 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.033 (S_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: 257 Temperature: 1.050000 Total energy: -269.648747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.648747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.661335 (E_RNA) where: Base-Base interactions energy: -150.488 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.233 local terms energy: -118.940121 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.013 (S_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: 257 Temperature: 1.100000 Total energy: -307.435865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.435865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.640618 (E_RNA) where: Base-Base interactions energy: -199.776 where: short stacking energy: -90.797 Base-Backbone interact. energy: -0.898 local terms energy: -106.966176 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.205 (S_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: 257 Temperature: 1.150000 Total energy: -257.066389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.066389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.765128 (E_RNA) where: Base-Base interactions energy: -143.067 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.157 local terms energy: -114.540761 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. 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: -249.785397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.785397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.818952 (E_RNA) where: Base-Base interactions energy: -146.445 where: short stacking energy: -64.267 Base-Backbone interact. energy: -0.172 local terms energy: -103.202357 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -229.649662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.649662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.934184 (E_RNA) where: Base-Base interactions energy: -138.478 where: short stacking energy: -68.132 Base-Backbone interact. energy: -0.612 local terms energy: -90.844885 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -229.671080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.671080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.886549 (E_RNA) where: Base-Base interactions energy: -131.740 where: short stacking energy: -62.526 Base-Backbone interact. energy: -0.545 local terms energy: -97.601209 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -14.866 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -224.905079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.905079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.151492 (E_RNA) where: Base-Base interactions energy: -149.412 where: short stacking energy: -71.942 Base-Backbone interact. energy: -0.500 local terms energy: -75.239321 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.246 (S_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: 258 Temperature: 0.900000 Total energy: -395.485025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.485025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.496517 (E_RNA) where: Base-Base interactions energy: -268.058 where: short stacking energy: -120.315 Base-Backbone interact. energy: -0.485 local terms energy: -126.953840 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -343.214800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.214800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.692443 (E_RNA) where: Base-Base interactions energy: -208.172 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.037 local terms energy: -135.483081 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -334.284454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.284454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.431094 (E_RNA) where: Base-Base interactions energy: -204.409 where: short stacking energy: -102.690 Base-Backbone interact. energy: -0.010 local terms energy: -130.012670 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 0.147 (S_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: 258 Temperature: 1.050000 Total energy: -307.975868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.975868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.188339 (E_RNA) where: Base-Base interactions energy: -187.542 where: short stacking energy: -101.798 Base-Backbone interact. energy: 0.230 local terms energy: -120.876986 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.212 (S_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: 258 Temperature: 1.100000 Total energy: -319.425406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.425406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.785228 (E_RNA) where: Base-Base interactions energy: -198.031 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.431 local terms energy: -121.323086 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.360 (S_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: 258 Temperature: 1.150000 Total energy: -241.537446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.537446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.707599 (E_RNA) where: Base-Base interactions energy: -140.302 where: short stacking energy: -55.739 Base-Backbone interact. energy: -1.444 local terms energy: -99.961656 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -252.054183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.054183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.317077 (E_RNA) where: Base-Base interactions energy: -132.575 where: short stacking energy: -64.080 Base-Backbone interact. energy: -0.301 local terms energy: -119.441257 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -238.128381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.128381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.216702 (E_RNA) where: Base-Base interactions energy: -135.426 where: short stacking energy: -65.008 Base-Backbone interact. energy: -0.170 local terms energy: -102.620416 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -235.723384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.723384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.967432 (E_RNA) where: Base-Base interactions energy: -149.847 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.390 local terms energy: -85.731342 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -9.795 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. 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: -214.160644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.160644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.829107 (E_RNA) where: Base-Base interactions energy: -119.683 where: short stacking energy: -47.409 Base-Backbone interact. energy: -0.364 local terms energy: -94.782326 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.668 (S_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: 259 Temperature: 0.900000 Total energy: -401.591282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.591282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.781497 (E_RNA) where: Base-Base interactions energy: -272.102 where: short stacking energy: -121.554 Base-Backbone interact. energy: 0.447 local terms energy: -130.126620 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. 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: -345.548933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.548933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.763120 (E_RNA) where: Base-Base interactions energy: -212.284 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.551 local terms energy: -132.927278 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -331.308356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.308356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.459816 (E_RNA) where: Base-Base interactions energy: -200.851 where: short stacking energy: -111.585 Base-Backbone interact. energy: -0.063 local terms energy: -130.546196 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.151 (S_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: 259 Temperature: 1.050000 Total energy: -302.869414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.869414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.984806 (E_RNA) where: Base-Base interactions energy: -188.172 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.834 local terms energy: -113.979229 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.115 (S_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: 259 Temperature: 1.100000 Total energy: -314.407123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.407123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.641925 (E_RNA) where: Base-Base interactions energy: -191.254 where: short stacking energy: -95.765 Base-Backbone interact. energy: -0.044 local terms energy: -123.344174 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -294.574864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.574864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.946519 (E_RNA) where: Base-Base interactions energy: -170.356 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.023 local terms energy: -124.567978 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.372 (S_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: 259 Temperature: 1.200000 Total energy: -238.101854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.101854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.349327 (E_RNA) where: Base-Base interactions energy: -131.638 where: short stacking energy: -66.857 Base-Backbone interact. energy: -0.493 local terms energy: -106.218026 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -250.406155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.406155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.450164 (E_RNA) where: Base-Base interactions energy: -160.938 where: short stacking energy: -70.702 Base-Backbone interact. energy: -0.224 local terms energy: -89.288130 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -238.534298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.534298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.117732 (E_RNA) where: Base-Base interactions energy: -144.883 where: short stacking energy: -71.558 Base-Backbone interact. energy: -1.286 local terms energy: -92.948371 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. 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: -221.943063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.943063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.040549 (E_RNA) where: Base-Base interactions energy: -135.166 where: short stacking energy: -54.090 Base-Backbone interact. energy: 0.498 local terms energy: -87.372094 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.097 (S_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: 260 Temperature: 0.900000 Total energy: -399.401430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.401430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.628260 (E_RNA) where: Base-Base interactions energy: -269.956 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.362 local terms energy: -129.310045 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -348.645844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.645844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.113342 (E_RNA) where: Base-Base interactions energy: -211.045 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.005 local terms energy: -138.063234 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -341.162995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.162995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.756202 (E_RNA) where: Base-Base interactions energy: -199.169 where: short stacking energy: -109.730 Base-Backbone interact. energy: -0.751 local terms energy: -141.836905 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.593 (S_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: 260 Temperature: 1.050000 Total energy: -305.433078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.433078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.706623 (E_RNA) where: Base-Base interactions energy: -190.887 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.574 local terms energy: -114.246155 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.274 (S_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: 260 Temperature: 1.100000 Total energy: -318.075819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.075819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.102951 (E_RNA) where: Base-Base interactions energy: -194.801 where: short stacking energy: -108.886 Base-Backbone interact. energy: -0.782 local terms energy: -122.520417 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -258.050777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.050777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.064549 (E_RNA) where: Base-Base interactions energy: -147.380 where: short stacking energy: -75.689 Base-Backbone interact. energy: -0.093 local terms energy: -110.591996 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.014 (S_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: 260 Temperature: 1.200000 Total energy: -254.754693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.754693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.032858 (E_RNA) where: Base-Base interactions energy: -149.945 where: short stacking energy: -77.608 Base-Backbone interact. energy: -0.890 local terms energy: -104.197995 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -237.463364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.463364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.762493 (E_RNA) where: Base-Base interactions energy: -137.003 where: short stacking energy: -64.697 Base-Backbone interact. energy: -0.117 local terms energy: -100.642886 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. 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: -238.666689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.666689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.888612 (E_RNA) where: Base-Base interactions energy: -139.984 where: short stacking energy: -65.471 Base-Backbone interact. energy: -0.442 local terms energy: -98.462072 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -211.752988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.752988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.849158 (E_RNA) where: Base-Base interactions energy: -115.193 where: short stacking energy: -56.582 Base-Backbone interact. energy: -1.769 local terms energy: -94.887361 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.096 (S_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: 261 Temperature: 0.900000 Total energy: -419.794996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.794996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.909130 (E_RNA) where: Base-Base interactions energy: -277.638 where: short stacking energy: -118.110 Base-Backbone interact. energy: -0.061 local terms energy: -142.209850 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -329.021566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.021566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.193967 (E_RNA) where: Base-Base interactions energy: -207.211 where: short stacking energy: -110.598 Base-Backbone interact. energy: -0.031 local terms energy: -121.951964 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -336.747779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.747779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.780176 (E_RNA) where: Base-Base interactions energy: -200.798 where: short stacking energy: -105.055 Base-Backbone interact. energy: -1.423 local terms energy: -134.558602 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.032 (S_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: 261 Temperature: 1.050000 Total energy: -318.380932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.380932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.749872 (E_RNA) where: Base-Base interactions energy: -204.762 where: short stacking energy: -96.016 Base-Backbone interact. energy: -1.049 local terms energy: -112.938568 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.369 (S_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: 261 Temperature: 1.100000 Total energy: -268.997829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.997829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.023897 (E_RNA) where: Base-Base interactions energy: -171.476 where: short stacking energy: -84.649 Base-Backbone interact. energy: -0.048 local terms energy: -97.499918 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.026 (S_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: 261 Temperature: 1.150000 Total energy: -263.422218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.422218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.443009 (E_RNA) where: Base-Base interactions energy: -154.846 where: short stacking energy: -80.791 Base-Backbone interact. energy: -0.060 local terms energy: -108.537071 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. 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: -240.764596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.764596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.772558 (E_RNA) where: Base-Base interactions energy: -134.625 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.676 local terms energy: -105.472198 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -235.371789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.371789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.434378 (E_RNA) where: Base-Base interactions energy: -135.064 where: short stacking energy: -60.312 Base-Backbone interact. energy: -0.299 local terms energy: -100.071807 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -12.345 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -221.157960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.157960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.640096 (E_RNA) where: Base-Base interactions energy: -131.760 where: short stacking energy: -61.944 Base-Backbone interact. energy: -0.486 local terms energy: -89.394256 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -14.486 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -234.195219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.195219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.392386 (E_RNA) where: Base-Base interactions energy: -126.663 where: short stacking energy: -58.858 Base-Backbone interact. energy: -0.539 local terms energy: -107.190219 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.197 (S_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: 262 Temperature: 0.900000 Total energy: -395.836084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.836084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.158170 (E_RNA) where: Base-Base interactions energy: -263.972 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.290 local terms energy: -131.896870 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -342.177296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.177296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.620464 (E_RNA) where: Base-Base interactions energy: -209.675 where: short stacking energy: -111.561 Base-Backbone interact. energy: -0.588 local terms energy: -132.357559 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.443 (S_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: 262 Temperature: 1.000000 Total energy: -313.778636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.778636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.993058 (E_RNA) where: Base-Base interactions energy: -201.062 where: short stacking energy: -91.022 Base-Backbone interact. energy: -0.892 local terms energy: -112.039695 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -314.932700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.932700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.064835 (E_RNA) where: Base-Base interactions energy: -200.377 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.202 local terms energy: -114.486203 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.132 (S_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: 262 Temperature: 1.100000 Total energy: -269.355746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.355746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.847859 (E_RNA) where: Base-Base interactions energy: -153.953 where: short stacking energy: -81.894 Base-Backbone interact. energy: -0.199 local terms energy: -115.695761 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -252.698097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.698097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.808480 (E_RNA) where: Base-Base interactions energy: -149.045 where: short stacking energy: -70.699 Base-Backbone interact. energy: -1.329 local terms energy: -102.433735 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. 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: -254.430273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.430273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.911127 (E_RNA) where: Base-Base interactions energy: -140.116 where: short stacking energy: -54.747 Base-Backbone interact. energy: 1.027 local terms energy: -115.821972 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -234.947044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.947044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.286893 (E_RNA) where: Base-Base interactions energy: -144.565 where: short stacking energy: -68.782 Base-Backbone interact. energy: -1.677 local terms energy: -89.044825 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -230.325197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.325197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.678773 (E_RNA) where: Base-Base interactions energy: -135.947 where: short stacking energy: -64.110 Base-Backbone interact. energy: -1.243 local terms energy: -93.488668 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -219.843763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.843763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.892403 (E_RNA) where: Base-Base interactions energy: -127.457 where: short stacking energy: -61.443 Base-Backbone interact. energy: -0.718 local terms energy: -91.717420 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.049 (S_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: 263 Temperature: 0.900000 Total energy: -387.895190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.895190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.938413 (E_RNA) where: Base-Base interactions energy: -251.724 where: short stacking energy: -117.488 Base-Backbone interact. energy: 0.162 local terms energy: -136.376234 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -340.698092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.698092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.728538 (E_RNA) where: Base-Base interactions energy: -212.801 where: short stacking energy: -105.539 Base-Backbone interact. energy: -0.248 local terms energy: -127.679393 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -315.223642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.223642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.244652 (E_RNA) where: Base-Base interactions energy: -193.585 where: short stacking energy: -92.315 Base-Backbone interact. energy: -0.651 local terms energy: -121.009111 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -272.079124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.079124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.365221 (E_RNA) where: Base-Base interactions energy: -153.636 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.427 local terms energy: -118.301799 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -283.416940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.416940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.520141 (E_RNA) where: Base-Base interactions energy: -176.001 where: short stacking energy: -82.328 Base-Backbone interact. energy: 0.300 local terms energy: -107.819031 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -257.761982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.761982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.128202 (E_RNA) where: Base-Base interactions energy: -152.050 where: short stacking energy: -68.535 Base-Backbone interact. energy: -0.561 local terms energy: -105.517081 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. 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: -249.498417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.498417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.605494 (E_RNA) where: Base-Base interactions energy: -148.981 where: short stacking energy: -76.351 Base-Backbone interact. energy: -0.029 local terms energy: -100.595799 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -242.055339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.055339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.171003 (E_RNA) where: Base-Base interactions energy: -142.286 where: short stacking energy: -71.581 Base-Backbone interact. energy: -0.180 local terms energy: -99.704830 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -227.119884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.119884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.729844 (E_RNA) where: Base-Base interactions energy: -130.895 where: short stacking energy: -62.685 Base-Backbone interact. energy: 0.169 local terms energy: -97.003621 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -12.095 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -207.996129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.996129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.072283 (E_RNA) where: Base-Base interactions energy: -122.081 where: short stacking energy: -62.197 Base-Backbone interact. energy: -0.615 local terms energy: -85.375975 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.076 (S_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: 264 Temperature: 0.900000 Total energy: -397.974868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.974868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.289078 (E_RNA) where: Base-Base interactions energy: -267.917 where: short stacking energy: -123.573 Base-Backbone interact. energy: 1.331 local terms energy: -131.703761 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -350.250305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.250305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.277802 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -97.471 Base-Backbone interact. energy: 1.325 local terms energy: -120.915661 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -314.614889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.614889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.758969 (E_RNA) where: Base-Base interactions energy: -194.034 where: short stacking energy: -96.857 Base-Backbone interact. energy: -0.492 local terms energy: -120.232173 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.144 (S_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: 264 Temperature: 1.050000 Total energy: -286.040221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.040221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.146248 (E_RNA) where: Base-Base interactions energy: -175.685 where: short stacking energy: -101.576 Base-Backbone interact. energy: -0.091 local terms energy: -110.370460 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.106 (S_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: 264 Temperature: 1.100000 Total energy: -265.183128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.183128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.219675 (E_RNA) where: Base-Base interactions energy: -150.847 where: short stacking energy: -80.069 Base-Backbone interact. energy: 1.251 local terms energy: -115.623306 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.037 (S_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: 264 Temperature: 1.150000 Total energy: -286.116653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.116653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.398348 (E_RNA) where: Base-Base interactions energy: -174.695 where: short stacking energy: -85.254 Base-Backbone interact. energy: -0.073 local terms energy: -111.629501 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. 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: -248.185584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.185584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.465279 (E_RNA) where: Base-Base interactions energy: -145.462 where: short stacking energy: -81.694 Base-Backbone interact. energy: -0.134 local terms energy: -102.868984 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -249.491348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.491348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.766437 (E_RNA) where: Base-Base interactions energy: -146.368 where: short stacking energy: -74.060 Base-Backbone interact. energy: -0.189 local terms energy: -103.208966 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -247.788793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.788793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.919153 (E_RNA) where: Base-Base interactions energy: -135.988 where: short stacking energy: -69.458 Base-Backbone interact. energy: -0.313 local terms energy: -111.618149 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -214.727382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.727382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.007722 (E_RNA) where: Base-Base interactions energy: -113.304 where: short stacking energy: -59.354 Base-Backbone interact. energy: -0.963 local terms energy: -100.740635 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.280 (S_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: 265 Temperature: 0.900000 Total energy: -409.905779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.905779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.937536 (E_RNA) where: Base-Base interactions energy: -272.748 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.655 local terms energy: -136.534809 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -346.146888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.146888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.164064 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -99.764 Base-Backbone interact. energy: -0.439 local terms energy: -118.122705 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -301.104181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.104181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.237197 (E_RNA) where: Base-Base interactions energy: -163.493 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.099 local terms energy: -137.645632 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.133 (S_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: 265 Temperature: 1.050000 Total energy: -300.306985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.306985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.535341 (E_RNA) where: Base-Base interactions energy: -176.792 where: short stacking energy: -89.629 Base-Backbone interact. energy: -0.140 local terms energy: -123.603023 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.228 (S_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: 265 Temperature: 1.100000 Total energy: -285.903585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.903585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.477189 (E_RNA) where: Base-Base interactions energy: -163.757 where: short stacking energy: -94.979 Base-Backbone interact. energy: 1.371 local terms energy: -124.091345 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -263.147668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.147668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.364150 (E_RNA) where: Base-Base interactions energy: -149.632 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.360 local terms energy: -113.372230 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.216 (S_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: 265 Temperature: 1.200000 Total energy: -233.918777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.918777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.981471 (E_RNA) where: Base-Base interactions energy: -133.045 where: short stacking energy: -60.121 Base-Backbone interact. energy: -0.338 local terms energy: -100.598518 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -238.268006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.268006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.441140 (E_RNA) where: Base-Base interactions energy: -137.112 where: short stacking energy: -65.081 Base-Backbone interact. energy: -0.260 local terms energy: -101.068897 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -225.880563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.880563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.934497 (E_RNA) where: Base-Base interactions energy: -128.629 where: short stacking energy: -53.475 Base-Backbone interact. energy: 1.282 local terms energy: -98.587928 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -221.620737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.620737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.851754 (E_RNA) where: Base-Base interactions energy: -128.501 where: short stacking energy: -59.623 Base-Backbone interact. energy: -0.658 local terms energy: -92.692210 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.231 (S_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: 266 Temperature: 0.900000 Total energy: -394.898052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.898052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.162984 (E_RNA) where: Base-Base interactions energy: -261.753 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.834 local terms energy: -132.576068 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -351.889931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.889931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.218727 (E_RNA) where: Base-Base interactions energy: -239.057 where: short stacking energy: -93.379 Base-Backbone interact. energy: 0.028 local terms energy: -113.189726 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.329 (S_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: 266 Temperature: 1.000000 Total energy: -310.117395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.117395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.121333 (E_RNA) where: Base-Base interactions energy: -180.322 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.063 local terms energy: -129.736650 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -267.360798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.360798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.581873 (E_RNA) where: Base-Base interactions energy: -164.468 where: short stacking energy: -82.834 Base-Backbone interact. energy: -0.399 local terms energy: -102.714706 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -265.123617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.123617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.231636 (E_RNA) where: Base-Base interactions energy: -153.838 where: short stacking energy: -76.839 Base-Backbone interact. energy: -0.314 local terms energy: -111.080146 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.108 (S_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: 266 Temperature: 1.150000 Total energy: -260.326811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.326811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.466486 (E_RNA) where: Base-Base interactions energy: -147.088 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.115 local terms energy: -113.263539 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -243.774046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.774046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.979153 (E_RNA) where: Base-Base interactions energy: -151.872 where: short stacking energy: -72.705 Base-Backbone interact. energy: -0.658 local terms energy: -91.448773 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.205 (S_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: 266 Temperature: 1.250000 Total energy: -238.281590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.281590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.424741 (E_RNA) where: Base-Base interactions energy: -139.603 where: short stacking energy: -76.512 Base-Backbone interact. energy: 1.404 local terms energy: -100.225277 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -245.253817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.253817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.588406 (E_RNA) where: Base-Base interactions energy: -140.358 where: short stacking energy: -59.071 Base-Backbone interact. energy: -0.583 local terms energy: -104.646701 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -239.335197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.335197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.515690 (E_RNA) where: Base-Base interactions energy: -141.112 where: short stacking energy: -66.305 Base-Backbone interact. energy: -0.395 local terms energy: -98.009067 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: 0.180 (S_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: 267 Temperature: 0.900000 Total energy: -403.010963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.010963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.270368 (E_RNA) where: Base-Base interactions energy: -275.214 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.695 local terms energy: -127.361555 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.259 (S_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: 267 Temperature: 0.950000 Total energy: -298.179551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.179551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.282552 (E_RNA) where: Base-Base interactions energy: -174.413 where: short stacking energy: -92.678 Base-Backbone interact. energy: -0.165 local terms energy: -123.704677 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.103 (S_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: 267 Temperature: 1.000000 Total energy: -345.961479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.961479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.015140 (E_RNA) where: Base-Base interactions energy: -225.244 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.100 local terms energy: -120.671445 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -275.312767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.312767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.798611 (E_RNA) where: Base-Base interactions energy: -166.279 where: short stacking energy: -78.394 Base-Backbone interact. energy: 0.437 local terms energy: -109.956158 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.486 (S_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: -300.035494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.035494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.118556 (E_RNA) where: Base-Base interactions energy: -177.892 where: short stacking energy: -101.652 Base-Backbone interact. energy: -0.572 local terms energy: -121.654925 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.083 (S_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: 267 Temperature: 1.150000 Total energy: -242.522670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.522670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.584212 (E_RNA) where: Base-Base interactions energy: -145.215 where: short stacking energy: -69.596 Base-Backbone interact. energy: -0.263 local terms energy: -97.106173 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.062 (S_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: 267 Temperature: 1.200000 Total energy: -248.367166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.367166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.877259 (E_RNA) where: Base-Base interactions energy: -144.297 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.539 local terms energy: -104.041737 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.510 (S_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: 267 Temperature: 1.250000 Total energy: -241.612396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.612396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.359717 (E_RNA) where: Base-Base interactions energy: -140.004 where: short stacking energy: -75.234 Base-Backbone interact. energy: 0.029 local terms energy: -102.385159 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -222.863143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.863143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.125414 (E_RNA) where: Base-Base interactions energy: -132.928 where: short stacking energy: -68.782 Base-Backbone interact. energy: -0.973 local terms energy: -89.223753 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -212.413636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.413636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.502627 (E_RNA) where: Base-Base interactions energy: -120.766 where: short stacking energy: -56.008 Base-Backbone interact. energy: -0.884 local terms energy: -90.852333 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.089 (S_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: 268 Temperature: 0.900000 Total energy: -385.427723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.427723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.530600 (E_RNA) where: Base-Base interactions energy: -262.347 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.184 local terms energy: -122.998944 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.103 (S_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: 268 Temperature: 0.950000 Total energy: -311.933519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.933519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.933519 (E_RNA) where: Base-Base interactions energy: -186.243 where: short stacking energy: -102.850 Base-Backbone interact. energy: -1.410 local terms energy: -124.281381 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -328.016377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.016377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.033276 (E_RNA) where: Base-Base interactions energy: -223.309 where: short stacking energy: -87.673 Base-Backbone interact. energy: 4.977 local terms energy: -109.701425 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -282.486926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.486926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.708905 (E_RNA) where: Base-Base interactions energy: -175.326 where: short stacking energy: -90.640 Base-Backbone interact. energy: -0.290 local terms energy: -107.092549 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.222 (S_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: -280.722328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.722328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.058812 (E_RNA) where: Base-Base interactions energy: -171.117 where: short stacking energy: -88.737 Base-Backbone interact. energy: -0.273 local terms energy: -109.668022 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.336 (S_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: 268 Temperature: 1.150000 Total energy: -266.624458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.624458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.061591 (E_RNA) where: Base-Base interactions energy: -159.901 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.160 local terms energy: -107.000799 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -249.048376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.048376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.123510 (E_RNA) where: Base-Base interactions energy: -149.538 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.321 local terms energy: -99.264684 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -224.859432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.859432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.046830 (E_RNA) where: Base-Base interactions energy: -131.648 where: short stacking energy: -55.395 Base-Backbone interact. energy: 0.687 local terms energy: -94.085482 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -226.191567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.191567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.318221 (E_RNA) where: Base-Base interactions energy: -123.901 where: short stacking energy: -67.146 Base-Backbone interact. energy: -0.258 local terms energy: -104.158922 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -222.655357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.655357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.942531 (E_RNA) where: Base-Base interactions energy: -130.137 where: short stacking energy: -65.807 Base-Backbone interact. energy: -0.068 local terms energy: -92.737229 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.287 (S_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: 269 Temperature: 0.900000 Total energy: -381.147123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.147123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.183799 (E_RNA) where: Base-Base interactions energy: -259.321 where: short stacking energy: -111.258 Base-Backbone interact. energy: -1.551 local terms energy: -120.311737 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -333.526204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.526204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.553609 (E_RNA) where: Base-Base interactions energy: -214.664 where: short stacking energy: -93.054 Base-Backbone interact. energy: 0.966 local terms energy: -119.856210 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.027 (S_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: 269 Temperature: 1.000000 Total energy: -304.417319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.417319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.469881 (E_RNA) where: Base-Base interactions energy: -173.957 where: short stacking energy: -103.410 Base-Backbone interact. energy: -0.495 local terms energy: -130.017533 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -287.529061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.529061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.553475 (E_RNA) where: Base-Base interactions energy: -190.446 where: short stacking energy: -88.598 Base-Backbone interact. energy: -0.502 local terms energy: -96.605715 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -282.426259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.426259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.527628 (E_RNA) where: Base-Base interactions energy: -168.584 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.295 local terms energy: -113.649383 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -255.756586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.756586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.846278 (E_RNA) where: Base-Base interactions energy: -147.348 where: short stacking energy: -66.176 Base-Backbone interact. energy: -0.435 local terms energy: -108.063445 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -249.902651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.902651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.959338 (E_RNA) where: Base-Base interactions energy: -142.205 where: short stacking energy: -69.689 Base-Backbone interact. energy: -0.584 local terms energy: -107.170103 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -232.847719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.847719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.450808 (E_RNA) where: Base-Base interactions energy: -134.461 where: short stacking energy: -70.536 Base-Backbone interact. energy: -0.379 local terms energy: -98.610674 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -218.247403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.247403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.770732 (E_RNA) where: Base-Base interactions energy: -117.078 where: short stacking energy: -53.598 Base-Backbone interact. energy: -0.302 local terms energy: -101.390889 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -210.358508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.358508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.581632 (E_RNA) where: Base-Base interactions energy: -110.961 where: short stacking energy: -53.738 Base-Backbone interact. energy: -0.058 local terms energy: -99.562624 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.223 (S_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: 270 Temperature: 0.900000 Total energy: -389.359576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.359576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.485266 (E_RNA) where: Base-Base interactions energy: -266.947 where: short stacking energy: -117.278 Base-Backbone interact. energy: 1.221 local terms energy: -123.758873 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. 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: -334.033259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.033259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.345863 (E_RNA) where: Base-Base interactions energy: -229.949 where: short stacking energy: -98.203 Base-Backbone interact. energy: -0.383 local terms energy: -104.013976 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.313 (S_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: 270 Temperature: 1.000000 Total energy: -304.362002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.362002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.383789 (E_RNA) where: Base-Base interactions energy: -175.278 where: short stacking energy: -95.069 Base-Backbone interact. energy: -1.237 local terms energy: -127.869340 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.022 (S_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: 270 Temperature: 1.050000 Total energy: -289.585749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.585749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.823692 (E_RNA) where: Base-Base interactions energy: -181.010 where: short stacking energy: -75.127 Base-Backbone interact. energy: -0.748 local terms energy: -108.065596 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -266.070459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.070459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.184013 (E_RNA) where: Base-Base interactions energy: -162.450 where: short stacking energy: -81.135 Base-Backbone interact. energy: -0.453 local terms energy: -103.280574 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -263.188182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.188182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.257094 (E_RNA) where: Base-Base interactions energy: -144.330 where: short stacking energy: -80.556 Base-Backbone interact. energy: -0.092 local terms energy: -118.835537 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -263.606958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.606958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.017157 (E_RNA) where: Base-Base interactions energy: -163.670 where: short stacking energy: -81.994 Base-Backbone interact. energy: 0.533 local terms energy: -100.880385 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. 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: -230.395160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.395160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.441790 (E_RNA) where: Base-Base interactions energy: -127.162 where: short stacking energy: -59.173 Base-Backbone interact. energy: -0.261 local terms energy: -103.018347 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -222.781668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.781668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.941162 (E_RNA) where: Base-Base interactions energy: -132.946 where: short stacking energy: -73.836 Base-Backbone interact. energy: -0.250 local terms energy: -90.745860 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. 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: -213.159482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.159482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.260103 (E_RNA) where: Base-Base interactions energy: -127.912 where: short stacking energy: -60.679 Base-Backbone interact. energy: -0.633 local terms energy: -84.714883 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.101 (S_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: 271 Temperature: 0.900000 Total energy: -397.397370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.397370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.520870 (E_RNA) where: Base-Base interactions energy: -266.652 where: short stacking energy: -110.081 Base-Backbone interact. energy: 0.443 local terms energy: -131.311826 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. 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: -349.530250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.530250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.738864 (E_RNA) where: Base-Base interactions energy: -223.708 where: short stacking energy: -97.389 Base-Backbone interact. energy: 0.371 local terms energy: -126.401406 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.209 (S_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: 271 Temperature: 1.000000 Total energy: -297.724673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.724673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.745957 (E_RNA) where: Base-Base interactions energy: -178.149 where: short stacking energy: -95.305 Base-Backbone interact. energy: -1.001 local terms energy: -118.596287 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.021 (S_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: -271.877154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.877154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.886984 (E_RNA) where: Base-Base interactions energy: -158.886 where: short stacking energy: -75.733 Base-Backbone interact. energy: -0.827 local terms energy: -112.174688 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. 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: -301.698389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.698389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.010567 (E_RNA) where: Base-Base interactions energy: -186.119 where: short stacking energy: -103.930 Base-Backbone interact. energy: -0.036 local terms energy: -115.855393 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.312 (S_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: 271 Temperature: 1.150000 Total energy: -248.158289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.158289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.208509 (E_RNA) where: Base-Base interactions energy: -139.965 where: short stacking energy: -68.717 Base-Backbone interact. energy: 0.116 local terms energy: -108.359273 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -245.617808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.617808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.830419 (E_RNA) where: Base-Base interactions energy: -139.848 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.131 local terms energy: -105.851096 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.213 (S_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: 271 Temperature: 1.250000 Total energy: -245.682046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.682046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.756558 (E_RNA) where: Base-Base interactions energy: -142.558 where: short stacking energy: -64.714 Base-Backbone interact. energy: -0.188 local terms energy: -103.009802 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. 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: -226.787838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.787838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.924022 (E_RNA) where: Base-Base interactions energy: -133.388 where: short stacking energy: -64.024 Base-Backbone interact. energy: 1.920 local terms energy: -95.455363 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. 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: -226.693587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.693587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824641 (E_RNA) where: Base-Base interactions energy: -132.953 where: short stacking energy: -58.957 Base-Backbone interact. energy: -0.528 local terms energy: -93.343622 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.131 (S_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: 272 Temperature: 0.900000 Total energy: -403.474149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.474149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.474149 (E_RNA) where: Base-Base interactions energy: -270.516 where: short stacking energy: -121.500 Base-Backbone interact. energy: -1.553 local terms energy: -131.405452 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -32.960 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: 272 Temperature: 0.950000 Total energy: -368.164371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.164371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.223837 (E_RNA) where: Base-Base interactions energy: -246.332 where: short stacking energy: -106.562 Base-Backbone interact. energy: 1.634 local terms energy: -123.525893 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -289.336276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.336276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.513089 (E_RNA) where: Base-Base interactions energy: -165.423 where: short stacking energy: -87.771 Base-Backbone interact. energy: -0.931 local terms energy: -123.159028 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.177 (S_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: 272 Temperature: 1.050000 Total energy: -273.239047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.239047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.378665 (E_RNA) where: Base-Base interactions energy: -156.468 where: short stacking energy: -84.293 Base-Backbone interact. energy: 0.154 local terms energy: -117.064001 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.140 (S_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: 272 Temperature: 1.100000 Total energy: -273.117619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.117619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.185839 (E_RNA) where: Base-Base interactions energy: -159.742 where: short stacking energy: -80.766 Base-Backbone interact. energy: -0.112 local terms energy: -113.331361 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -270.817623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.817623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.878561 (E_RNA) where: Base-Base interactions energy: -148.888 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.990 local terms energy: -121.000942 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.061 (S_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: 272 Temperature: 1.200000 Total energy: -260.935892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.935892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.116924 (E_RNA) where: Base-Base interactions energy: -162.181 where: short stacking energy: -79.820 Base-Backbone interact. energy: 0.716 local terms energy: -99.652533 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. 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: -234.286476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.286476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.488847 (E_RNA) where: Base-Base interactions energy: -143.133 where: short stacking energy: -72.517 Base-Backbone interact. energy: -0.090 local terms energy: -91.266757 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. 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: -236.971867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.971867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.137038 (E_RNA) where: Base-Base interactions energy: -149.414 where: short stacking energy: -73.366 Base-Backbone interact. energy: -0.912 local terms energy: -86.811321 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. 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: -219.105410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.105410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.397014 (E_RNA) where: Base-Base interactions energy: -124.872 where: short stacking energy: -55.484 Base-Backbone interact. energy: -0.377 local terms energy: -94.148647 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.292 (S_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: 273 Temperature: 0.900000 Total energy: -406.061525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.061525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.061525 (E_RNA) where: Base-Base interactions energy: -272.719 where: short stacking energy: -119.820 Base-Backbone interact. energy: -0.536 local terms energy: -132.806581 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -33.101 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: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -347.447899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.447899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.576900 (E_RNA) where: Base-Base interactions energy: -232.617 where: short stacking energy: -97.376 Base-Backbone interact. energy: -0.900 local terms energy: -114.059776 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -273.746836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.746836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.798868 (E_RNA) where: Base-Base interactions energy: -167.646 where: short stacking energy: -90.078 Base-Backbone interact. energy: 0.798 local terms energy: -106.950715 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.052 (S_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: 273 Temperature: 1.050000 Total energy: -290.586242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.586242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.755743 (E_RNA) where: Base-Base interactions energy: -160.354 where: short stacking energy: -77.809 Base-Backbone interact. energy: -0.178 local terms energy: -130.223492 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.170 (S_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: 273 Temperature: 1.100000 Total energy: -256.819703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.819703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.078686 (E_RNA) where: Base-Base interactions energy: -149.078 where: short stacking energy: -70.905 Base-Backbone interact. energy: -0.245 local terms energy: -107.755397 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.259 (S_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: 273 Temperature: 1.150000 Total energy: -261.359108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.359108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.416119 (E_RNA) where: Base-Base interactions energy: -156.974 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.573 local terms energy: -103.868907 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -245.012713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.012713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.100644 (E_RNA) where: Base-Base interactions energy: -147.334 where: short stacking energy: -72.059 Base-Backbone interact. energy: 0.749 local terms energy: -98.515165 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. 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: -244.892196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.892196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.209031 (E_RNA) where: Base-Base interactions energy: -147.622 where: short stacking energy: -70.182 Base-Backbone interact. energy: -0.985 local terms energy: -96.602802 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.317 (S_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: -233.304878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.304878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.660340 (E_RNA) where: Base-Base interactions energy: -133.821 where: short stacking energy: -63.274 Base-Backbone interact. energy: 2.471 local terms energy: -102.310387 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. 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: -220.869691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.869691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.268965 (E_RNA) where: Base-Base interactions energy: -127.140 where: short stacking energy: -59.494 Base-Backbone interact. energy: 1.049 local terms energy: -95.178073 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.399 (S_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: 274 Temperature: 0.900000 Total energy: -400.302682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.302682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.443524 (E_RNA) where: Base-Base interactions energy: -260.255 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.055 local terms energy: -140.133713 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. 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: -372.714370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.714370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.738954 (E_RNA) where: Base-Base interactions energy: -237.666 where: short stacking energy: -105.482 Base-Backbone interact. energy: 1.375 local terms energy: -136.447743 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -340.181102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.263355 (E_RNA) where: Base-Base interactions energy: -207.996 where: short stacking energy: -110.864 Base-Backbone interact. energy: 0.017 local terms energy: -132.283684 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.082 (S_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: 274 Temperature: 1.050000 Total energy: -284.600840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.600840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.718890 (E_RNA) where: Base-Base interactions energy: -179.252 where: short stacking energy: -96.917 Base-Backbone interact. energy: 1.061 local terms energy: -106.528482 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.118 (S_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: 274 Temperature: 1.100000 Total energy: -273.365530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.365530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.471759 (E_RNA) where: Base-Base interactions energy: -158.488 where: short stacking energy: -83.746 Base-Backbone interact. energy: -0.134 local terms energy: -114.849358 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.106 (S_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: 274 Temperature: 1.150000 Total energy: -260.752075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.752075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.872278 (E_RNA) where: Base-Base interactions energy: -149.697 where: short stacking energy: -76.205 Base-Backbone interact. energy: -0.590 local terms energy: -110.584781 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -249.041760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.041760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.247918 (E_RNA) where: Base-Base interactions energy: -147.239 where: short stacking energy: -65.718 Base-Backbone interact. energy: 0.713 local terms energy: -102.722175 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -248.647896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.647896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.278246 (E_RNA) where: Base-Base interactions energy: -142.049 where: short stacking energy: -73.947 Base-Backbone interact. energy: -0.259 local terms energy: -106.969997 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.630 (S_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: -232.445441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.445441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.911105 (E_RNA) where: Base-Base interactions energy: -139.836 where: short stacking energy: -70.332 Base-Backbone interact. energy: -0.420 local terms energy: -92.655678 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. 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: -215.707789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.707789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.893413 (E_RNA) where: Base-Base interactions energy: -124.754 where: short stacking energy: -59.380 Base-Backbone interact. energy: -0.424 local terms energy: -90.715134 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 0.186 (S_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: 275 Temperature: 0.900000 Total energy: -405.375102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.375102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.475645 (E_RNA) where: Base-Base interactions energy: -273.024 where: short stacking energy: -120.915 Base-Backbone interact. energy: 0.674 local terms energy: -133.126218 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -373.035224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.035224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.176143 (E_RNA) where: Base-Base interactions energy: -256.978 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.960 local terms energy: -115.238170 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -328.602731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.602731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.002361 (E_RNA) where: Base-Base interactions energy: -196.677 where: short stacking energy: -105.502 Base-Backbone interact. energy: 0.861 local terms energy: -133.185681 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.400 (S_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: 275 Temperature: 1.050000 Total energy: -270.610474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.610474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.787618 (E_RNA) where: Base-Base interactions energy: -158.169 where: short stacking energy: -86.511 Base-Backbone interact. energy: -1.145 local terms energy: -111.474234 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.177 (S_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: 275 Temperature: 1.100000 Total energy: -271.921465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.921465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.957747 (E_RNA) where: Base-Base interactions energy: -172.124 where: short stacking energy: -77.576 Base-Backbone interact. energy: -0.044 local terms energy: -99.790234 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.036 (S_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: 275 Temperature: 1.150000 Total energy: -254.079533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.079533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.511278 (E_RNA) where: Base-Base interactions energy: -142.395 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.091 local terms energy: -112.025155 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -244.739520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.739520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.947319 (E_RNA) where: Base-Base interactions energy: -134.293 where: short stacking energy: -60.497 Base-Backbone interact. energy: -0.462 local terms energy: -110.192554 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 0.208 (S_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: 275 Temperature: 1.250000 Total energy: -232.859725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.859725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.859725 (E_RNA) where: Base-Base interactions energy: -142.513 where: short stacking energy: -74.839 Base-Backbone interact. energy: -0.142 local terms energy: -90.204061 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -228.593836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.593836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.167174 (E_RNA) where: Base-Base interactions energy: -123.461 where: short stacking energy: -62.624 Base-Backbone interact. energy: -0.680 local terms energy: -105.025941 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. 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: -225.330155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.330155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.019524 (E_RNA) where: Base-Base interactions energy: -120.750 where: short stacking energy: -58.997 Base-Backbone interact. energy: -0.295 local terms energy: -104.974424 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -385.364154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.364154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.574803 (E_RNA) where: Base-Base interactions energy: -258.225 where: short stacking energy: -104.048 Base-Backbone interact. energy: -1.749 local terms energy: -125.600766 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.211 (S_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: 276 Temperature: 0.950000 Total energy: -391.168595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.168595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.663133 (E_RNA) where: Base-Base interactions energy: -255.843 where: short stacking energy: -114.066 Base-Backbone interact. energy: -0.217 local terms energy: -135.603350 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.495 (S_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: 276 Temperature: 1.000000 Total energy: -289.992557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.373948 (E_RNA) where: Base-Base interactions energy: -180.158 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.241 local terms energy: -109.975535 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.381 (S_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: -324.035277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.035277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.035277 (E_RNA) where: Base-Base interactions energy: -198.181 where: short stacking energy: -104.315 Base-Backbone interact. energy: -0.532 local terms energy: -125.322444 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -259.265579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.265579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.305750 (E_RNA) where: Base-Base interactions energy: -156.672 where: short stacking energy: -76.833 Base-Backbone interact. energy: -0.292 local terms energy: -102.341271 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.040 (S_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: 276 Temperature: 1.150000 Total energy: -266.216242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.216242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.532439 (E_RNA) where: Base-Base interactions energy: -158.385 where: short stacking energy: -76.820 Base-Backbone interact. energy: 2.782 local terms energy: -110.929051 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. 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: -239.552670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.552670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.714661 (E_RNA) where: Base-Base interactions energy: -142.960 where: short stacking energy: -57.449 Base-Backbone interact. energy: -0.981 local terms energy: -95.774409 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.162 (S_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: 276 Temperature: 1.250000 Total energy: -236.730592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.730592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.749191 (E_RNA) where: Base-Base interactions energy: -148.108 where: short stacking energy: -65.097 Base-Backbone interact. energy: -1.023 local terms energy: -87.617741 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -2.804 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.019 (S_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: -226.246639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.246639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.879376 (E_RNA) where: Base-Base interactions energy: -126.377 where: short stacking energy: -66.119 Base-Backbone interact. energy: -1.064 local terms energy: -99.437965 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. 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: -224.654749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.654749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.550764 (E_RNA) where: Base-Base interactions energy: -134.138 where: short stacking energy: -66.306 Base-Backbone interact. energy: -1.004 local terms energy: -90.408995 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -379.194842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.194842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.620265 (E_RNA) where: Base-Base interactions energy: -241.415 where: short stacking energy: -100.084 Base-Backbone interact. energy: -1.129 local terms energy: -137.075865 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.425 (S_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: 277 Temperature: 0.950000 Total energy: -387.292722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.292722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.060129 (E_RNA) where: Base-Base interactions energy: -267.327 where: short stacking energy: -119.315 Base-Backbone interact. energy: -1.237 local terms energy: -119.495861 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.767 (S_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: 277 Temperature: 1.000000 Total energy: -295.314145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.314145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.611919 (E_RNA) where: Base-Base interactions energy: -181.883 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.276 local terms energy: -113.452256 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.298 (S_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: 277 Temperature: 1.050000 Total energy: -309.551386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.551386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.480210 (E_RNA) where: Base-Base interactions energy: -186.811 where: short stacking energy: -106.647 Base-Backbone interact. energy: -0.046 local terms energy: -123.623059 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -257.611156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.611156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.787907 (E_RNA) where: Base-Base interactions energy: -163.212 where: short stacking energy: -74.889 Base-Backbone interact. energy: -1.008 local terms energy: -93.567974 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.177 (S_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: 277 Temperature: 1.150000 Total energy: -270.257205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.257205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.448634 (E_RNA) where: Base-Base interactions energy: -166.645 where: short stacking energy: -80.690 Base-Backbone interact. energy: -0.521 local terms energy: -103.282265 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -255.658686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.658686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.188391 (E_RNA) where: Base-Base interactions energy: -156.788 where: short stacking energy: -71.651 Base-Backbone interact. energy: -1.432 local terms energy: -97.968882 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.530 (S_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: 277 Temperature: 1.250000 Total energy: -240.170836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.170836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.389358 (E_RNA) where: Base-Base interactions energy: -145.716 where: short stacking energy: -69.914 Base-Backbone interact. energy: 0.287 local terms energy: -94.960981 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.219 (S_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: 277 Temperature: 1.300000 Total energy: -238.262038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.262038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.382440 (E_RNA) where: Base-Base interactions energy: -134.342 where: short stacking energy: -69.938 Base-Backbone interact. energy: -0.290 local terms energy: -103.750646 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. 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: -223.848915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.848915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.008841 (E_RNA) where: Base-Base interactions energy: -127.729 where: short stacking energy: -56.740 Base-Backbone interact. energy: 1.123 local terms energy: -97.402997 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 0.160 (S_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: 278 Temperature: 0.900000 Total energy: -405.360533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.360533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.382777 (E_RNA) where: Base-Base interactions energy: -273.689 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.708 local terms energy: -130.985505 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. 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: -366.016489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.016489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.131073 (E_RNA) where: Base-Base interactions energy: -245.239 where: short stacking energy: -105.099 Base-Backbone interact. energy: -1.172 local terms energy: -119.720702 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -325.773508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.773508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.859488 (E_RNA) where: Base-Base interactions energy: -195.051 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.091 local terms energy: -130.717678 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.086 (S_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: 278 Temperature: 1.050000 Total energy: -293.126931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.126931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.596045 (E_RNA) where: Base-Base interactions energy: -177.526 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.346 local terms energy: -115.723935 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -269.538585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.538585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.739756 (E_RNA) where: Base-Base interactions energy: -155.418 where: short stacking energy: -80.815 Base-Backbone interact. energy: -1.807 local terms energy: -112.513939 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.201 (S_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: 278 Temperature: 1.150000 Total energy: -262.987320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.987320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.176623 (E_RNA) where: Base-Base interactions energy: -152.723 where: short stacking energy: -63.741 Base-Backbone interact. energy: -0.235 local terms energy: -110.218432 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -259.532440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.532440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.634502 (E_RNA) where: Base-Base interactions energy: -160.587 where: short stacking energy: -60.901 Base-Backbone interact. energy: -0.815 local terms energy: -98.231533 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -244.354735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.354735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.376003 (E_RNA) where: Base-Base interactions energy: -155.328 where: short stacking energy: -68.927 Base-Backbone interact. energy: -0.100 local terms energy: -88.947776 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -228.469004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.469004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.699432 (E_RNA) where: Base-Base interactions energy: -139.145 where: short stacking energy: -59.772 Base-Backbone interact. energy: -0.293 local terms energy: -89.262076 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.230 (S_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: 278 Temperature: 1.350000 Total energy: -224.790501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.790501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.175348 (E_RNA) where: Base-Base interactions energy: -133.431 where: short stacking energy: -50.740 Base-Backbone interact. energy: -0.942 local terms energy: -90.802300 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.385 (S_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: 279 Temperature: 0.900000 Total energy: -394.452670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.452670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.469474 (E_RNA) where: Base-Base interactions energy: -258.734 where: short stacking energy: -114.896 Base-Backbone interact. energy: -1.264 local terms energy: -134.471520 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -332.470309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.470309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.816015 (E_RNA) where: Base-Base interactions energy: -199.823 where: short stacking energy: -100.867 Base-Backbone interact. energy: -1.206 local terms energy: -131.786902 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.346 (S_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: -331.333176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.333176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.654365 (E_RNA) where: Base-Base interactions energy: -205.364 where: short stacking energy: -79.401 Base-Backbone interact. energy: -1.234 local terms energy: -125.055766 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.321 (S_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: 279 Temperature: 1.050000 Total energy: -283.845362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.845362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.015184 (E_RNA) where: Base-Base interactions energy: -177.354 where: short stacking energy: -107.046 Base-Backbone interact. energy: -0.348 local terms energy: -106.313342 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -265.394767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.394767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.550946 (E_RNA) where: Base-Base interactions energy: -162.860 where: short stacking energy: -79.059 Base-Backbone interact. energy: -0.392 local terms energy: -102.298409 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -284.010676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.010676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.144196 (E_RNA) where: Base-Base interactions energy: -172.227 where: short stacking energy: -84.021 Base-Backbone interact. energy: -1.071 local terms energy: -110.846112 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. 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: -250.115932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.115932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.216139 (E_RNA) where: Base-Base interactions energy: -154.373 where: short stacking energy: -61.297 Base-Backbone interact. energy: 1.130 local terms energy: -96.973014 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -242.243566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.243566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.402585 (E_RNA) where: Base-Base interactions energy: -141.393 where: short stacking energy: -73.388 Base-Backbone interact. energy: 0.221 local terms energy: -101.230403 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -227.323933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.323933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.961443 (E_RNA) where: Base-Base interactions energy: -136.567 where: short stacking energy: -55.552 Base-Backbone interact. energy: -0.236 local terms energy: -91.159032 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: 0.638 (S_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: 279 Temperature: 1.350000 Total energy: -209.082187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.082187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.683205 (E_RNA) where: Base-Base interactions energy: -116.838 where: short stacking energy: -62.191 Base-Backbone interact. energy: -0.128 local terms energy: -93.717302 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 1.601 (S_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: 280 Temperature: 0.900000 Total energy: -396.303795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.303795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.326411 (E_RNA) where: Base-Base interactions energy: -260.815 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.488 local terms energy: -135.023477 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -340.337949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.337949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.579913 (E_RNA) where: Base-Base interactions energy: -203.456 where: short stacking energy: -108.864 Base-Backbone interact. energy: -0.037 local terms energy: -137.086628 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.242 (S_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: -350.948769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.948769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.974051 (E_RNA) where: Base-Base interactions energy: -235.458 where: short stacking energy: -90.067 Base-Backbone interact. energy: -1.070 local terms energy: -114.446733 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.025 (S_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: 280 Temperature: 1.050000 Total energy: -288.615015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.615015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.821181 (E_RNA) where: Base-Base interactions energy: -175.226 where: short stacking energy: -85.237 Base-Backbone interact. energy: -0.890 local terms energy: -112.705602 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -269.446510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.446510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.509497 (E_RNA) where: Base-Base interactions energy: -164.062 where: short stacking energy: -79.918 Base-Backbone interact. energy: -0.423 local terms energy: -105.024122 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -264.470449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.470449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.570045 (E_RNA) where: Base-Base interactions energy: -157.237 where: short stacking energy: -69.653 Base-Backbone interact. energy: 1.262 local terms energy: -108.594639 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -249.667572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.667572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.755116 (E_RNA) where: Base-Base interactions energy: -155.383 where: short stacking energy: -74.875 Base-Backbone interact. energy: -0.226 local terms energy: -94.146002 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -238.603255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.603255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.681567 (E_RNA) where: Base-Base interactions energy: -143.013 where: short stacking energy: -65.348 Base-Backbone interact. energy: 0.678 local terms energy: -96.346605 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -217.235972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.235972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.470453 (E_RNA) where: Base-Base interactions energy: -127.158 where: short stacking energy: -58.406 Base-Backbone interact. energy: 1.446 local terms energy: -91.759189 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.234 (S_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: 280 Temperature: 1.350000 Total energy: -213.348419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.348419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.592056 (E_RNA) where: Base-Base interactions energy: -133.279 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.358 local terms energy: -79.954976 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.244 (S_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: 281 Temperature: 0.900000 Total energy: -386.804974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.804974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.804974 (E_RNA) where: Base-Base interactions energy: -258.921 where: short stacking energy: -109.381 Base-Backbone interact. energy: -1.104 local terms energy: -126.779923 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -29.131 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: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -340.661040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.661040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.797803 (E_RNA) where: Base-Base interactions energy: -219.262 where: short stacking energy: -101.250 Base-Backbone interact. energy: -0.628 local terms energy: -120.907755 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -320.334950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.334950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.459862 (E_RNA) where: Base-Base interactions energy: -196.535 where: short stacking energy: -109.476 Base-Backbone interact. energy: -0.193 local terms energy: -123.731461 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.125 (S_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: 281 Temperature: 1.050000 Total energy: -294.656262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.656262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.662116 (E_RNA) where: Base-Base interactions energy: -172.047 where: short stacking energy: -89.424 Base-Backbone interact. energy: 1.005 local terms energy: -123.620559 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -269.801715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.801715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.875945 (E_RNA) where: Base-Base interactions energy: -149.613 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.066 local terms energy: -120.197385 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.074 (S_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: 281 Temperature: 1.150000 Total energy: -257.589570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.589570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.677009 (E_RNA) where: Base-Base interactions energy: -161.025 where: short stacking energy: -77.571 Base-Backbone interact. energy: 0.267 local terms energy: -96.918808 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -242.977459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.977459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.017730 (E_RNA) where: Base-Base interactions energy: -148.006 where: short stacking energy: -61.448 Base-Backbone interact. energy: -0.571 local terms energy: -94.441382 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -264.140212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.140212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.657162 (E_RNA) where: Base-Base interactions energy: -148.577 where: short stacking energy: -82.299 Base-Backbone interact. energy: -0.008 local terms energy: -117.072282 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -223.625073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.625073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.714864 (E_RNA) where: Base-Base interactions energy: -124.433 where: short stacking energy: -50.345 Base-Backbone interact. energy: -1.061 local terms energy: -98.220714 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.090 (S_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: 281 Temperature: 1.350000 Total energy: -224.593078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.593078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.752271 (E_RNA) where: Base-Base interactions energy: -139.299 where: short stacking energy: -66.660 Base-Backbone interact. energy: 0.457 local terms energy: -85.910413 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.159 (S_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: 282 Temperature: 0.900000 Total energy: -384.787955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.787955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.013618 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -105.577 Base-Backbone interact. energy: 2.411 local terms energy: -133.176278 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -353.995732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.995732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.871953 (E_RNA) where: Base-Base interactions energy: -224.838 where: short stacking energy: -103.821 Base-Backbone interact. energy: -0.431 local terms energy: -129.602366 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -315.005736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.005736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.220432 (E_RNA) where: Base-Base interactions energy: -191.921 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.980 local terms energy: -122.319374 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.215 (S_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: 282 Temperature: 1.050000 Total energy: -301.779388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.779388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.854499 (E_RNA) where: Base-Base interactions energy: -188.277 where: short stacking energy: -98.776 Base-Backbone interact. energy: -0.216 local terms energy: -113.362018 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.075 (S_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: 282 Temperature: 1.100000 Total energy: -273.052237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.052237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.111052 (E_RNA) where: Base-Base interactions energy: -160.007 where: short stacking energy: -74.930 Base-Backbone interact. energy: -0.398 local terms energy: -112.706640 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -275.238338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.238338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.324525 (E_RNA) where: Base-Base interactions energy: -167.632 where: short stacking energy: -74.057 Base-Backbone interact. energy: -0.308 local terms energy: -107.384947 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -243.502713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.502713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.957253 (E_RNA) where: Base-Base interactions energy: -142.407 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.683 local terms energy: -100.867132 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.455 (S_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: 282 Temperature: 1.250000 Total energy: -247.833477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.833477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.081365 (E_RNA) where: Base-Base interactions energy: -155.643 where: short stacking energy: -86.153 Base-Backbone interact. energy: 1.493 local terms energy: -93.931635 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -226.035299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.035299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.406528 (E_RNA) where: Base-Base interactions energy: -129.636 where: short stacking energy: -60.688 Base-Backbone interact. energy: 1.616 local terms energy: -98.386266 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.371 (S_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: 282 Temperature: 1.350000 Total energy: -226.757268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.757268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.162489 (E_RNA) where: Base-Base interactions energy: -133.300 where: short stacking energy: -73.637 Base-Backbone interact. energy: -0.656 local terms energy: -93.206082 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.405 (S_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: 283 Temperature: 0.900000 Total energy: -397.439939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.439939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.493422 (E_RNA) where: Base-Base interactions energy: -269.127 where: short stacking energy: -117.962 Base-Backbone interact. energy: -1.493 local terms energy: -126.873565 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -341.040126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.040126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.386423 (E_RNA) where: Base-Base interactions energy: -203.540 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.059 local terms energy: -137.786886 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.346 (S_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: -338.804094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.804094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.305279 (E_RNA) where: Base-Base interactions energy: -209.107 where: short stacking energy: -89.809 Base-Backbone interact. energy: -1.247 local terms energy: -128.950953 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.501 (S_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: 283 Temperature: 1.050000 Total energy: -271.609741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.609741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.643105 (E_RNA) where: Base-Base interactions energy: -156.278 where: short stacking energy: -74.943 Base-Backbone interact. energy: 0.147 local terms energy: -115.512092 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.033 (S_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: 283 Temperature: 1.100000 Total energy: -250.236483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.236483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.330830 (E_RNA) where: Base-Base interactions energy: -150.204 where: short stacking energy: -58.807 Base-Backbone interact. energy: -0.400 local terms energy: -99.726970 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.094 (S_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: 283 Temperature: 1.150000 Total energy: -262.008264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.008264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.551781 (E_RNA) where: Base-Base interactions energy: -147.515 where: short stacking energy: -85.344 Base-Backbone interact. energy: -0.113 local terms energy: -114.922986 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.544 (S_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: 283 Temperature: 1.200000 Total energy: -275.499001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.499001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.766900 (E_RNA) where: Base-Base interactions energy: -164.979 where: short stacking energy: -88.722 Base-Backbone interact. energy: -0.153 local terms energy: -110.634228 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -233.349955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.349955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.692065 (E_RNA) where: Base-Base interactions energy: -136.090 where: short stacking energy: -61.212 Base-Backbone interact. energy: -0.406 local terms energy: -97.195488 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -230.395171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.395171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.995568 (E_RNA) where: Base-Base interactions energy: -132.555 where: short stacking energy: -61.606 Base-Backbone interact. energy: -0.618 local terms energy: -97.822461 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.600 (S_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: 283 Temperature: 1.350000 Total energy: -213.421632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.421632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.599963 (E_RNA) where: Base-Base interactions energy: -128.092 where: short stacking energy: -58.335 Base-Backbone interact. energy: -0.263 local terms energy: -85.245248 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.178 (S_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: 284 Temperature: 0.900000 Total energy: -398.363682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.363682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.577626 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -118.523 Base-Backbone interact. energy: 0.235 local terms energy: -133.897970 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -331.784299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.784299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.800533 (E_RNA) where: Base-Base interactions energy: -202.016 where: short stacking energy: -99.117 Base-Backbone interact. energy: -0.377 local terms energy: -129.407619 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.016 (S_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: -345.409818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.409818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.844519 (E_RNA) where: Base-Base interactions energy: -230.352 where: short stacking energy: -95.149 Base-Backbone interact. energy: -0.929 local terms energy: -114.563479 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.435 (S_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: 284 Temperature: 1.050000 Total energy: -257.151492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.151492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.400177 (E_RNA) where: Base-Base interactions energy: -152.195 where: short stacking energy: -78.627 Base-Backbone interact. energy: -0.412 local terms energy: -104.793430 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.249 (S_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: 284 Temperature: 1.100000 Total energy: -270.343551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.343551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.635505 (E_RNA) where: Base-Base interactions energy: -155.665 where: short stacking energy: -85.240 Base-Backbone interact. energy: -0.062 local terms energy: -114.907923 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.292 (S_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: 284 Temperature: 1.150000 Total energy: -244.648047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.648047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.770867 (E_RNA) where: Base-Base interactions energy: -139.994 where: short stacking energy: -59.595 Base-Backbone interact. energy: -0.125 local terms energy: -104.652508 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -245.054698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.054698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.280511 (E_RNA) where: Base-Base interactions energy: -141.678 where: short stacking energy: -69.300 Base-Backbone interact. energy: -0.429 local terms energy: -103.173114 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.226 (S_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: 284 Temperature: 1.250000 Total energy: -238.260390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.260390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.509984 (E_RNA) where: Base-Base interactions energy: -140.003 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.639 local terms energy: -97.867596 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -228.180530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.180530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.487715 (E_RNA) where: Base-Base interactions energy: -124.450 where: short stacking energy: -60.876 Base-Backbone interact. energy: 0.817 local terms energy: -104.854743 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.307 (S_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: 284 Temperature: 1.350000 Total energy: -223.274904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.274904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.678661 (E_RNA) where: Base-Base interactions energy: -124.890 where: short stacking energy: -64.211 Base-Backbone interact. energy: -0.538 local terms energy: -98.250587 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.404 (S_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: 285 Temperature: 0.900000 Total energy: -393.916525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.916525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.935556 (E_RNA) where: Base-Base interactions energy: -258.022 where: short stacking energy: -116.421 Base-Backbone interact. energy: -1.261 local terms energy: -134.652446 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. 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: -342.782751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.782751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.835675 (E_RNA) where: Base-Base interactions energy: -217.963 where: short stacking energy: -104.917 Base-Backbone interact. energy: -2.390 local terms energy: -122.482455 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -339.673906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.673906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.918102 (E_RNA) where: Base-Base interactions energy: -206.376 where: short stacking energy: -109.877 Base-Backbone interact. energy: -0.421 local terms energy: -133.121370 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.244 (S_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: 285 Temperature: 1.050000 Total energy: -308.097356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.097356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.313483 (E_RNA) where: Base-Base interactions energy: -190.930 where: short stacking energy: -104.828 Base-Backbone interact. energy: -0.467 local terms energy: -116.916934 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.216 (S_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: 285 Temperature: 1.100000 Total energy: -276.458724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.458724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.506043 (E_RNA) where: Base-Base interactions energy: -170.066 where: short stacking energy: -85.629 Base-Backbone interact. energy: -0.206 local terms energy: -106.234353 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -272.088221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.088221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.552208 (E_RNA) where: Base-Base interactions energy: -162.387 where: short stacking energy: -78.507 Base-Backbone interact. energy: -0.179 local terms energy: -109.986508 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. 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: -250.433836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.433836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.461731 (E_RNA) where: Base-Base interactions energy: -145.242 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.829 local terms energy: -104.390462 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.028 (S_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: 285 Temperature: 1.250000 Total energy: -268.103859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.103859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.563767 (E_RNA) where: Base-Base interactions energy: -158.064 where: short stacking energy: -79.143 Base-Backbone interact. energy: 0.914 local terms energy: -111.413549 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -240.427906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.427906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.788492 (E_RNA) where: Base-Base interactions energy: -137.109 where: short stacking energy: -65.013 Base-Backbone interact. energy: -0.040 local terms energy: -103.640124 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.361 (S_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: 285 Temperature: 1.350000 Total energy: -217.810633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.810633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.139239 (E_RNA) where: Base-Base interactions energy: -133.307 where: short stacking energy: -63.008 Base-Backbone interact. energy: -0.263 local terms energy: -84.569073 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.329 (S_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: 286 Temperature: 0.900000 Total energy: -388.239201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.239201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.263464 (E_RNA) where: Base-Base interactions energy: -252.905 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.247 local terms energy: -135.111141 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -354.619373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.619373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.667787 (E_RNA) where: Base-Base interactions energy: -226.754 where: short stacking energy: -107.006 Base-Backbone interact. energy: -0.482 local terms energy: -127.432522 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -332.212642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.212642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.545974 (E_RNA) where: Base-Base interactions energy: -203.301 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.584 local terms energy: -128.660268 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.333 (S_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: 286 Temperature: 1.050000 Total energy: -269.861393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.861393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.513320 (E_RNA) where: Base-Base interactions energy: -154.141 where: short stacking energy: -76.203 Base-Backbone interact. energy: 1.008 local terms energy: -117.379859 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.652 (S_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: 286 Temperature: 1.100000 Total energy: -250.140222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.140222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.543773 (E_RNA) where: Base-Base interactions energy: -151.846 where: short stacking energy: -78.526 Base-Backbone interact. energy: -0.303 local terms energy: -98.394635 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.404 (S_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: 286 Temperature: 1.150000 Total energy: -252.570473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.570473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.638129 (E_RNA) where: Base-Base interactions energy: -147.913 where: short stacking energy: -71.569 Base-Backbone interact. energy: -0.288 local terms energy: -104.436173 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. 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: -241.176348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.176348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.296326 (E_RNA) where: Base-Base interactions energy: -138.460 where: short stacking energy: -61.081 Base-Backbone interact. energy: -0.654 local terms energy: -102.182267 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.120 (S_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: 286 Temperature: 1.250000 Total energy: -227.521042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.521042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.657844 (E_RNA) where: Base-Base interactions energy: -127.879 where: short stacking energy: -56.664 Base-Backbone interact. energy: 1.068 local terms energy: -100.846059 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.137 (S_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: 286 Temperature: 1.300000 Total energy: -227.646445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.646445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.675153 (E_RNA) where: Base-Base interactions energy: -139.428 where: short stacking energy: -63.426 Base-Backbone interact. energy: 3.796 local terms energy: -92.042938 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -219.382961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.382961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.807322 (E_RNA) where: Base-Base interactions energy: -127.219 where: short stacking energy: -59.266 Base-Backbone interact. energy: 2.958 local terms energy: -95.546735 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: 0.424 (S_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: 287 Temperature: 0.900000 Total energy: -399.067627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.067627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.184686 (E_RNA) where: Base-Base interactions energy: -270.271 where: short stacking energy: -116.851 Base-Backbone interact. energy: 0.102 local terms energy: -129.016060 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -340.752232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.752232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.014647 (E_RNA) where: Base-Base interactions energy: -215.139 where: short stacking energy: -109.922 Base-Backbone interact. energy: 0.109 local terms energy: -125.984511 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.262 (S_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: 287 Temperature: 1.000000 Total energy: -326.592568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.592568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.593356 (E_RNA) where: Base-Base interactions energy: -205.647 where: short stacking energy: -93.868 Base-Backbone interact. energy: -0.231 local terms energy: -120.716121 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.001 (S_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: 287 Temperature: 1.050000 Total energy: -291.885193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.885193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.971408 (E_RNA) where: Base-Base interactions energy: -170.331 where: short stacking energy: -83.482 Base-Backbone interact. energy: -0.169 local terms energy: -121.471487 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.086 (S_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: 287 Temperature: 1.100000 Total energy: -254.938691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.938691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.056445 (E_RNA) where: Base-Base interactions energy: -154.991 where: short stacking energy: -73.372 Base-Backbone interact. energy: -0.373 local terms energy: -99.692389 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -13.137 Dist. restrs. and SS energy: 0.118 (S_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: -273.646041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.646041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.210812 (E_RNA) where: Base-Base interactions energy: -169.175 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.058 local terms energy: -104.977970 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.565 (S_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: 287 Temperature: 1.200000 Total energy: -249.406996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.406996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.647623 (E_RNA) where: Base-Base interactions energy: -155.763 where: short stacking energy: -66.555 Base-Backbone interact. energy: -0.075 local terms energy: -93.809932 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. 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: -246.380555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.380555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.437320 (E_RNA) where: Base-Base interactions energy: -146.133 where: short stacking energy: -72.861 Base-Backbone interact. energy: -0.220 local terms energy: -100.083810 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -229.827082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.827082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.173065 (E_RNA) where: Base-Base interactions energy: -133.100 where: short stacking energy: -71.395 Base-Backbone interact. energy: -0.841 local terms energy: -96.232580 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -229.007528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.007528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.667378 (E_RNA) where: Base-Base interactions energy: -129.562 where: short stacking energy: -62.203 Base-Backbone interact. energy: -0.339 local terms energy: -99.766652 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.660 (S_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: 288 Temperature: 0.900000 Total energy: -400.408211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.408211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.420996 (E_RNA) where: Base-Base interactions energy: -269.067 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.503 local terms energy: -130.850954 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -317.007724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.007724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.437357 (E_RNA) where: Base-Base interactions energy: -195.292 where: short stacking energy: -103.474 Base-Backbone interact. energy: -0.862 local terms energy: -121.283672 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.430 (S_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: 288 Temperature: 1.000000 Total energy: -327.987073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.987073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.025124 (E_RNA) where: Base-Base interactions energy: -215.406 where: short stacking energy: -95.493 Base-Backbone interact. energy: -0.086 local terms energy: -112.533496 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.038 (S_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: 288 Temperature: 1.050000 Total energy: -303.990733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.990733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.396062 (E_RNA) where: Base-Base interactions energy: -189.623 where: short stacking energy: -94.492 Base-Backbone interact. energy: -0.112 local terms energy: -114.660991 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.405 (S_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: 288 Temperature: 1.100000 Total energy: -258.881021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.881021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.273942 (E_RNA) where: Base-Base interactions energy: -152.884 where: short stacking energy: -81.635 Base-Backbone interact. energy: -0.032 local terms energy: -106.357410 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.393 (S_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: 288 Temperature: 1.150000 Total energy: -249.245197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.245197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.245197 (E_RNA) where: Base-Base interactions energy: -155.740 where: short stacking energy: -72.419 Base-Backbone interact. energy: -0.538 local terms energy: -92.967254 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -250.452725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.452725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.470416 (E_RNA) where: Base-Base interactions energy: -138.388 where: short stacking energy: -71.880 Base-Backbone interact. energy: 0.116 local terms energy: -112.197656 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. 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: -239.789708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.789708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.012614 (E_RNA) where: Base-Base interactions energy: -142.802 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.591 local terms energy: -96.619742 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -227.557927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.557927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.364734 (E_RNA) where: Base-Base interactions energy: -131.559 where: short stacking energy: -57.001 Base-Backbone interact. energy: -1.151 local terms energy: -95.654886 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -212.156702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.156702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.175467 (E_RNA) where: Base-Base interactions energy: -137.086 where: short stacking energy: -54.459 Base-Backbone interact. energy: 0.018 local terms energy: -75.107779 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.019 (S_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: 289 Temperature: 0.900000 Total energy: -377.214379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.214379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.295412 (E_RNA) where: Base-Base interactions energy: -250.285 where: short stacking energy: -108.174 Base-Backbone interact. energy: -0.333 local terms energy: -126.677233 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -337.599466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.599466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.774415 (E_RNA) where: Base-Base interactions energy: -210.865 where: short stacking energy: -104.512 Base-Backbone interact. energy: 0.603 local terms energy: -127.512675 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -326.096287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.096287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.639746 (E_RNA) where: Base-Base interactions energy: -200.252 where: short stacking energy: -102.620 Base-Backbone interact. energy: -0.192 local terms energy: -126.195730 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -271.512285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.512285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.558441 (E_RNA) where: Base-Base interactions energy: -158.436 where: short stacking energy: -73.004 Base-Backbone interact. energy: -0.627 local terms energy: -112.495744 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.046 (S_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: 289 Temperature: 1.100000 Total energy: -271.440797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.440797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.580555 (E_RNA) where: Base-Base interactions energy: -159.827 where: short stacking energy: -80.756 Base-Backbone interact. energy: -0.187 local terms energy: -111.566752 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.140 (S_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: 289 Temperature: 1.150000 Total energy: -256.191227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.191227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.498233 (E_RNA) where: Base-Base interactions energy: -138.633 where: short stacking energy: -79.903 Base-Backbone interact. energy: -0.269 local terms energy: -117.595637 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.307 (S_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: 289 Temperature: 1.200000 Total energy: -242.904349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.904349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.950562 (E_RNA) where: Base-Base interactions energy: -136.224 where: short stacking energy: -66.569 Base-Backbone interact. energy: -0.268 local terms energy: -106.458929 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -240.255220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.255220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.649375 (E_RNA) where: Base-Base interactions energy: -149.652 where: short stacking energy: -77.862 Base-Backbone interact. energy: -0.170 local terms energy: -90.826854 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -4.160 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -242.039358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.039358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.307412 (E_RNA) where: Base-Base interactions energy: -148.959 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.997 local terms energy: -92.351433 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -229.175073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.175073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.181832 (E_RNA) where: Base-Base interactions energy: -148.665 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.048 local terms energy: -80.469265 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.007 (S_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: 290 Temperature: 0.900000 Total energy: -392.576268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.576268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.690347 (E_RNA) where: Base-Base interactions energy: -265.521 where: short stacking energy: -118.865 Base-Backbone interact. energy: -1.093 local terms energy: -126.075595 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -352.581091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.581091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.896645 (E_RNA) where: Base-Base interactions energy: -215.196 where: short stacking energy: -103.609 Base-Backbone interact. energy: -0.767 local terms energy: -136.933238 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -304.660920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.660920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.775616 (E_RNA) where: Base-Base interactions energy: -193.191 where: short stacking energy: -103.151 Base-Backbone interact. energy: -0.331 local terms energy: -111.254297 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -338.239717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.239717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.460727 (E_RNA) where: Base-Base interactions energy: -208.636 where: short stacking energy: -102.739 Base-Backbone interact. energy: -0.398 local terms energy: -129.426376 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.221 (S_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: 290 Temperature: 1.100000 Total energy: -261.409415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.409415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.652977 (E_RNA) where: Base-Base interactions energy: -151.439 where: short stacking energy: -76.190 Base-Backbone interact. energy: -0.345 local terms energy: -109.869685 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.244 (S_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: 290 Temperature: 1.150000 Total energy: -263.768974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.768974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.017987 (E_RNA) where: Base-Base interactions energy: -161.818 where: short stacking energy: -75.424 Base-Backbone interact. energy: 0.001 local terms energy: -102.200489 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -234.446334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.446334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.730454 (E_RNA) where: Base-Base interactions energy: -136.558 where: short stacking energy: -66.713 Base-Backbone interact. energy: 1.844 local terms energy: -100.016230 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -239.958136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.958136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.958136 (E_RNA) where: Base-Base interactions energy: -135.189 where: short stacking energy: -71.430 Base-Backbone interact. energy: 0.778 local terms energy: -105.546942 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -18.014 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: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -224.033762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.033762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.080672 (E_RNA) where: Base-Base interactions energy: -135.086 where: short stacking energy: -64.714 Base-Backbone interact. energy: -1.078 local terms energy: -87.916760 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -210.003558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.003558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.801023 (E_RNA) where: Base-Base interactions energy: -117.163 where: short stacking energy: -49.809 Base-Backbone interact. energy: -1.052 local terms energy: -92.586562 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.797 (S_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: 291 Temperature: 0.900000 Total energy: -396.403492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.403492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.731961 (E_RNA) where: Base-Base interactions energy: -268.767 where: short stacking energy: -115.826 Base-Backbone interact. energy: -0.139 local terms energy: -127.825462 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -356.059032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.059032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.193387 (E_RNA) where: Base-Base interactions energy: -233.307 where: short stacking energy: -98.252 Base-Backbone interact. energy: -0.279 local terms energy: -122.606887 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -310.880885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.880885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.923661 (E_RNA) where: Base-Base interactions energy: -189.125 where: short stacking energy: -101.342 Base-Backbone interact. energy: -1.291 local terms energy: -120.507819 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -327.765285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.765285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.201344 (E_RNA) where: Base-Base interactions energy: -196.107 where: short stacking energy: -105.452 Base-Backbone interact. energy: -0.353 local terms energy: -131.741966 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.436 (S_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: 291 Temperature: 1.100000 Total energy: -268.038815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.038815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.038815 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -69.475 Base-Backbone interact. energy: -1.337 local terms energy: -114.598583 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -241.497752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.497752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.973317 (E_RNA) where: Base-Base interactions energy: -134.797 where: short stacking energy: -67.917 Base-Backbone interact. energy: -1.376 local terms energy: -105.800227 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. 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: -269.338525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.338525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.919052 (E_RNA) where: Base-Base interactions energy: -164.277 where: short stacking energy: -80.563 Base-Backbone interact. energy: -0.385 local terms energy: -105.257059 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -241.218287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.218287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.499236 (E_RNA) where: Base-Base interactions energy: -146.605 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.201 local terms energy: -94.693896 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -233.077363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.077363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.131583 (E_RNA) where: Base-Base interactions energy: -133.813 where: short stacking energy: -53.364 Base-Backbone interact. energy: -0.130 local terms energy: -99.188617 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -216.505184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.505184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.174608 (E_RNA) where: Base-Base interactions energy: -124.090 where: short stacking energy: -64.424 Base-Backbone interact. energy: -0.325 local terms energy: -92.759721 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.669 (S_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: 292 Temperature: 0.900000 Total energy: -400.988949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.988949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.120703 (E_RNA) where: Base-Base interactions energy: -269.576 where: short stacking energy: -118.660 Base-Backbone interact. energy: -0.269 local terms energy: -131.275651 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. 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: -349.256783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.256783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.287738 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.420 local terms energy: -126.312225 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -321.740491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.740491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.891947 (E_RNA) where: Base-Base interactions energy: -194.635 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.087 local terms energy: -127.169737 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -278.392948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.392948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.417593 (E_RNA) where: Base-Base interactions energy: -174.303 where: short stacking energy: -79.584 Base-Backbone interact. energy: -0.308 local terms energy: -103.806428 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -266.096933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.096933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.219875 (E_RNA) where: Base-Base interactions energy: -161.171 where: short stacking energy: -78.630 Base-Backbone interact. energy: 0.116 local terms energy: -105.164736 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.123 (S_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: 292 Temperature: 1.150000 Total energy: -250.289674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.289674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.604531 (E_RNA) where: Base-Base interactions energy: -149.943 where: short stacking energy: -73.316 Base-Backbone interact. energy: -0.114 local terms energy: -100.547443 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -232.565236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.565236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.869654 (E_RNA) where: Base-Base interactions energy: -138.195 where: short stacking energy: -76.197 Base-Backbone interact. energy: 0.094 local terms energy: -94.768420 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -237.445265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.445265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.893462 (E_RNA) where: Base-Base interactions energy: -138.883 where: short stacking energy: -64.044 Base-Backbone interact. energy: -0.699 local terms energy: -98.311558 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -209.741846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.741846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.133101 (E_RNA) where: Base-Base interactions energy: -130.410 where: short stacking energy: -59.932 Base-Backbone interact. energy: -0.558 local terms energy: -79.165563 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -211.699385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.699385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.699385 (E_RNA) where: Base-Base interactions energy: -136.521 where: short stacking energy: -51.102 Base-Backbone interact. energy: -0.702 local terms energy: -74.476970 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -10.925 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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -397.685039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.685039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.685039 (E_RNA) where: Base-Base interactions energy: -266.941 where: short stacking energy: -108.491 Base-Backbone interact. energy: 2.505 local terms energy: -133.249039 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -348.191382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.191382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.235276 (E_RNA) where: Base-Base interactions energy: -225.045 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.172 local terms energy: -123.018029 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -330.376076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.376076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.507511 (E_RNA) where: Base-Base interactions energy: -204.916 where: short stacking energy: -108.705 Base-Backbone interact. energy: -0.290 local terms energy: -125.302149 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -288.476074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.476074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.658231 (E_RNA) where: Base-Base interactions energy: -169.154 where: short stacking energy: -93.226 Base-Backbone interact. energy: -0.863 local terms energy: -118.640636 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.182 (S_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: 293 Temperature: 1.100000 Total energy: -277.890791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.890791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.937663 (E_RNA) where: Base-Base interactions energy: -161.012 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.037 local terms energy: -116.888529 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.047 (S_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: 293 Temperature: 1.150000 Total energy: -256.000156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.000156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.054242 (E_RNA) where: Base-Base interactions energy: -142.459 where: short stacking energy: -71.348 Base-Backbone interact. energy: -1.201 local terms energy: -112.393839 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -229.808669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.808669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.185847 (E_RNA) where: Base-Base interactions energy: -134.905 where: short stacking energy: -67.130 Base-Backbone interact. energy: -0.403 local terms energy: -95.877519 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. 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: -249.729300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.729300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.090802 (E_RNA) where: Base-Base interactions energy: -149.631 where: short stacking energy: -80.368 Base-Backbone interact. energy: -0.151 local terms energy: -100.309524 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -234.056531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.056531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.125389 (E_RNA) where: Base-Base interactions energy: -133.114 where: short stacking energy: -63.513 Base-Backbone interact. energy: -0.727 local terms energy: -100.284317 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -217.542492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.542492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.702654 (E_RNA) where: Base-Base interactions energy: -130.705 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.117 local terms energy: -86.879965 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.160 (S_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: 294 Temperature: 0.900000 Total energy: -414.203766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.203766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.260952 (E_RNA) where: Base-Base interactions energy: -283.067 where: short stacking energy: -124.410 Base-Backbone interact. energy: 0.677 local terms energy: -131.871142 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -345.329687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.329687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.359329 (E_RNA) where: Base-Base interactions energy: -217.589 where: short stacking energy: -85.013 Base-Backbone interact. energy: -0.153 local terms energy: -127.616979 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.030 (S_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: 294 Temperature: 1.000000 Total energy: -290.370339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.370339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.472763 (E_RNA) where: Base-Base interactions energy: -170.174 where: short stacking energy: -94.393 Base-Backbone interact. energy: -0.206 local terms energy: -120.092013 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.102 (S_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: -320.376567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.376567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.468700 (E_RNA) where: Base-Base interactions energy: -197.362 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.128 local terms energy: -122.978584 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.092 (S_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: 294 Temperature: 1.100000 Total energy: -284.377667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.377667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.458960 (E_RNA) where: Base-Base interactions energy: -174.561 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.353 local terms energy: -109.544750 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.081 (S_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: 294 Temperature: 1.150000 Total energy: -250.098000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.098000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.217463 (E_RNA) where: Base-Base interactions energy: -153.013 where: short stacking energy: -71.419 Base-Backbone interact. energy: -1.036 local terms energy: -96.168618 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.119 (S_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: -250.223378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.223378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.368852 (E_RNA) where: Base-Base interactions energy: -160.659 where: short stacking energy: -78.090 Base-Backbone interact. energy: -0.596 local terms energy: -89.113740 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -241.462558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.462558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.577523 (E_RNA) where: Base-Base interactions energy: -154.783 where: short stacking energy: -67.543 Base-Backbone interact. energy: 0.331 local terms energy: -87.125423 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -238.476335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.476335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.500276 (E_RNA) where: Base-Base interactions energy: -123.954 where: short stacking energy: -57.972 Base-Backbone interact. energy: -0.655 local terms energy: -113.891677 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -224.774331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.774331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.322177 (E_RNA) where: Base-Base interactions energy: -125.057 where: short stacking energy: -59.926 Base-Backbone interact. energy: -0.635 local terms energy: -99.630848 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.548 (S_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: 295 Temperature: 0.900000 Total energy: -406.651241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.651241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.738109 (E_RNA) where: Base-Base interactions energy: -276.468 where: short stacking energy: -127.087 Base-Backbone interact. energy: 2.505 local terms energy: -132.774758 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -328.419148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.419148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.540278 (E_RNA) where: Base-Base interactions energy: -207.567 where: short stacking energy: -89.369 Base-Backbone interact. energy: -0.126 local terms energy: -120.847342 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.121 (S_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: 295 Temperature: 1.000000 Total energy: -286.338485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.338485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.524445 (E_RNA) where: Base-Base interactions energy: -163.845 where: short stacking energy: -86.151 Base-Backbone interact. energy: -0.255 local terms energy: -122.424821 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -276.273353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.273353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.392710 (E_RNA) where: Base-Base interactions energy: -174.603 where: short stacking energy: -80.585 Base-Backbone interact. energy: -0.351 local terms energy: -101.439212 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -323.563105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.563105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.680515 (E_RNA) where: Base-Base interactions energy: -197.524 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.112 local terms energy: -126.044588 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -257.723498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.723498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.124769 (E_RNA) where: Base-Base interactions energy: -150.978 where: short stacking energy: -73.411 Base-Backbone interact. energy: -1.045 local terms energy: -106.101865 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -238.129854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.129854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.512275 (E_RNA) where: Base-Base interactions energy: -134.872 where: short stacking energy: -68.350 Base-Backbone interact. energy: -0.529 local terms energy: -103.111530 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.382 (S_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: 295 Temperature: 1.250000 Total energy: -251.654704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.654704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.192155 (E_RNA) where: Base-Base interactions energy: -144.903 where: short stacking energy: -69.181 Base-Backbone interact. energy: -0.403 local terms energy: -106.886688 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -241.667217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.667217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.715365 (E_RNA) where: Base-Base interactions energy: -134.013 where: short stacking energy: -74.055 Base-Backbone interact. energy: -0.072 local terms energy: -107.630846 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -223.950772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.950772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.152611 (E_RNA) where: Base-Base interactions energy: -138.181 where: short stacking energy: -58.240 Base-Backbone interact. energy: -0.808 local terms energy: -85.163554 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.202 (S_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: 296 Temperature: 0.900000 Total energy: -391.427384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.427384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.513517 (E_RNA) where: Base-Base interactions energy: -260.675 where: short stacking energy: -97.497 Base-Backbone interact. energy: -0.998 local terms energy: -129.839759 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -341.176625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.176625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.336582 (E_RNA) where: Base-Base interactions energy: -225.959 where: short stacking energy: -97.545 Base-Backbone interact. energy: 1.234 local terms energy: -116.611477 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.160 (S_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: 296 Temperature: 1.000000 Total energy: -289.844044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.844044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.906393 (E_RNA) where: Base-Base interactions energy: -170.940 where: short stacking energy: -85.090 Base-Backbone interact. energy: -1.115 local terms energy: -117.851632 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -291.171103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.171103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.256729 (E_RNA) where: Base-Base interactions energy: -186.624 where: short stacking energy: -84.442 Base-Backbone interact. energy: 1.101 local terms energy: -105.733985 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -300.427615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.427615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.856010 (E_RNA) where: Base-Base interactions energy: -186.351 where: short stacking energy: -96.864 Base-Backbone interact. energy: 1.225 local terms energy: -115.729699 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.428 (S_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: 296 Temperature: 1.150000 Total energy: -254.135956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.135956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.273765 (E_RNA) where: Base-Base interactions energy: -145.309 where: short stacking energy: -78.040 Base-Backbone interact. energy: -0.084 local terms energy: -108.880974 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -242.403202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.403202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.817797 (E_RNA) where: Base-Base interactions energy: -137.785 where: short stacking energy: -64.454 Base-Backbone interact. energy: -0.052 local terms energy: -104.980946 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -234.996518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.996518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.054056 (E_RNA) where: Base-Base interactions energy: -126.744 where: short stacking energy: -56.114 Base-Backbone interact. energy: -1.233 local terms energy: -107.077200 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -224.988701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.988701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.226819 (E_RNA) where: Base-Base interactions energy: -129.935 where: short stacking energy: -61.163 Base-Backbone interact. energy: -0.424 local terms energy: -94.868131 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -209.573181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.573181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.864539 (E_RNA) where: Base-Base interactions energy: -121.760 where: short stacking energy: -59.300 Base-Backbone interact. energy: 1.179 local terms energy: -89.283710 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.291 (S_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: 297 Temperature: 0.900000 Total energy: -390.172719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.172719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.580966 (E_RNA) where: Base-Base interactions energy: -262.276 where: short stacking energy: -111.347 Base-Backbone interact. energy: -1.011 local terms energy: -127.293741 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -351.759215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.759215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.184921 (E_RNA) where: Base-Base interactions energy: -214.763 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.428 local terms energy: -136.993692 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.426 (S_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: 297 Temperature: 1.000000 Total energy: -304.025242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.025242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.238116 (E_RNA) where: Base-Base interactions energy: -186.078 where: short stacking energy: -79.908 Base-Backbone interact. energy: 0.261 local terms energy: -118.420914 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.213 (S_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: -312.991385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.991385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.181020 (E_RNA) where: Base-Base interactions energy: -198.614 where: short stacking energy: -94.243 Base-Backbone interact. energy: -0.465 local terms energy: -114.101939 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.190 (S_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: 297 Temperature: 1.100000 Total energy: -266.960778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.960778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.357446 (E_RNA) where: Base-Base interactions energy: -164.320 where: short stacking energy: -78.374 Base-Backbone interact. energy: -0.140 local terms energy: -102.898246 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.397 (S_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: 297 Temperature: 1.150000 Total energy: -273.030900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.030900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.408085 (E_RNA) where: Base-Base interactions energy: -152.702 where: short stacking energy: -83.417 Base-Backbone interact. energy: -1.106 local terms energy: -119.600414 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.377 (S_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: 297 Temperature: 1.200000 Total energy: -250.349993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.349993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.454714 (E_RNA) where: Base-Base interactions energy: -131.850 where: short stacking energy: -65.373 Base-Backbone interact. energy: -0.917 local terms energy: -117.688037 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -235.772793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.772793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.851233 (E_RNA) where: Base-Base interactions energy: -139.926 where: short stacking energy: -64.273 Base-Backbone interact. energy: -0.120 local terms energy: -95.804566 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -231.083794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.083794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.747585 (E_RNA) where: Base-Base interactions energy: -140.316 where: short stacking energy: -69.876 Base-Backbone interact. energy: 3.017 local terms energy: -94.448977 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -219.018583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.018583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.130872 (E_RNA) where: Base-Base interactions energy: -131.160 where: short stacking energy: -71.590 Base-Backbone interact. energy: -1.495 local terms energy: -87.476324 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -405.597979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.597979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.656449 (E_RNA) where: Base-Base interactions energy: -268.659 where: short stacking energy: -109.143 Base-Backbone interact. energy: 1.356 local terms energy: -138.352888 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. 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: -351.666298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.666298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.891825 (E_RNA) where: Base-Base interactions energy: -225.315 where: short stacking energy: -110.514 Base-Backbone interact. energy: -0.191 local terms energy: -126.385721 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.226 (S_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: 298 Temperature: 1.000000 Total energy: -306.992147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.992147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.249093 (E_RNA) where: Base-Base interactions energy: -188.064 where: short stacking energy: -100.033 Base-Backbone interact. energy: -0.315 local terms energy: -118.870487 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 0.257 (S_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: -268.787543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.787543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.027982 (E_RNA) where: Base-Base interactions energy: -150.078 where: short stacking energy: -80.756 Base-Backbone interact. energy: -0.620 local terms energy: -118.329178 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -272.889786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.889786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.067199 (E_RNA) where: Base-Base interactions energy: -158.406 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.408 local terms energy: -114.252952 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -259.435037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.435037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.947870 (E_RNA) where: Base-Base interactions energy: -161.163 where: short stacking energy: -87.478 Base-Backbone interact. energy: -0.289 local terms energy: -100.495444 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -253.412642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.412642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.854835 (E_RNA) where: Base-Base interactions energy: -145.320 where: short stacking energy: -77.632 Base-Backbone interact. energy: 0.147 local terms energy: -108.681991 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -249.548914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.548914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.564133 (E_RNA) where: Base-Base interactions energy: -144.922 where: short stacking energy: -73.066 Base-Backbone interact. energy: -0.951 local terms energy: -103.691311 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -237.809717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.809717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.921394 (E_RNA) where: Base-Base interactions energy: -128.711 where: short stacking energy: -61.812 Base-Backbone interact. energy: -0.653 local terms energy: -108.556687 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -223.616996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.616996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.034470 (E_RNA) where: Base-Base interactions energy: -131.245 where: short stacking energy: -66.561 Base-Backbone interact. energy: -0.667 local terms energy: -92.121685 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -381.659936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.659936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.774854 (E_RNA) where: Base-Base interactions energy: -266.332 where: short stacking energy: -107.751 Base-Backbone interact. energy: -0.917 local terms energy: -114.526066 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. 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: -345.174597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.174597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.349240 (E_RNA) where: Base-Base interactions energy: -222.827 where: short stacking energy: -109.208 Base-Backbone interact. energy: -0.188 local terms energy: -122.334764 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.175 (S_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: 299 Temperature: 1.000000 Total energy: -310.738430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.738430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.898677 (E_RNA) where: Base-Base interactions energy: -195.855 where: short stacking energy: -86.313 Base-Backbone interact. energy: -0.555 local terms energy: -114.488774 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -286.034108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.034108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.407004 (E_RNA) where: Base-Base interactions energy: -172.962 where: short stacking energy: -86.278 Base-Backbone interact. energy: -0.420 local terms energy: -113.024923 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.373 (S_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: -268.577982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.577982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.020734 (E_RNA) where: Base-Base interactions energy: -156.563 where: short stacking energy: -83.286 Base-Backbone interact. energy: -0.113 local terms energy: -112.344141 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.443 (S_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: 299 Temperature: 1.150000 Total energy: -251.637550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.637550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.880981 (E_RNA) where: Base-Base interactions energy: -147.285 where: short stacking energy: -66.424 Base-Backbone interact. energy: -0.687 local terms energy: -103.909287 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -257.287937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.287937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.342353 (E_RNA) where: Base-Base interactions energy: -162.050 where: short stacking energy: -60.139 Base-Backbone interact. energy: -0.283 local terms energy: -95.009489 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -252.487318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.487318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.818521 (E_RNA) where: Base-Base interactions energy: -151.508 where: short stacking energy: -71.823 Base-Backbone interact. energy: -1.033 local terms energy: -100.277630 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -221.433466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.433466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.707161 (E_RNA) where: Base-Base interactions energy: -131.560 where: short stacking energy: -59.572 Base-Backbone interact. energy: 0.004 local terms energy: -90.151096 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -221.667542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.667542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.741781 (E_RNA) where: Base-Base interactions energy: -127.779 where: short stacking energy: -61.336 Base-Backbone interact. energy: -0.875 local terms energy: -93.087956 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -388.836132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.836132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.323184 (E_RNA) where: Base-Base interactions energy: -252.718 where: short stacking energy: -114.665 Base-Backbone interact. energy: -2.073 local terms energy: -134.532690 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -361.730891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.730891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.765320 (E_RNA) where: Base-Base interactions energy: -240.907 where: short stacking energy: -104.155 Base-Backbone interact. energy: 0.355 local terms energy: -121.213740 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.034 (S_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: 300 Temperature: 1.000000 Total energy: -294.707970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.707970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.865178 (E_RNA) where: Base-Base interactions energy: -189.084 where: short stacking energy: -78.347 Base-Backbone interact. energy: 1.806 local terms energy: -107.586526 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -291.017187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.017187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.135966 (E_RNA) where: Base-Base interactions energy: -175.157 where: short stacking energy: -87.164 Base-Backbone interact. energy: 0.258 local terms energy: -116.236966 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.119 (S_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: -282.510457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.510457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.549949 (E_RNA) where: Base-Base interactions energy: -178.221 where: short stacking energy: -86.135 Base-Backbone interact. energy: -0.201 local terms energy: -104.127237 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.039 (S_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: 300 Temperature: 1.150000 Total energy: -278.366578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.366578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.806164 (E_RNA) where: Base-Base interactions energy: -172.427 where: short stacking energy: -85.260 Base-Backbone interact. energy: -0.030 local terms energy: -106.348493 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -241.604263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.604263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.015512 (E_RNA) where: Base-Base interactions energy: -141.220 where: short stacking energy: -78.236 Base-Backbone interact. energy: -1.050 local terms energy: -99.745284 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -241.478122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.478122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.543815 (E_RNA) where: Base-Base interactions energy: -148.738 where: short stacking energy: -67.091 Base-Backbone interact. energy: 0.710 local terms energy: -93.515627 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -231.970419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.970419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.441827 (E_RNA) where: Base-Base interactions energy: -128.959 where: short stacking energy: -61.349 Base-Backbone interact. energy: 0.129 local terms energy: -103.611187 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -222.122772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.122772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.481500 (E_RNA) where: Base-Base interactions energy: -126.397 where: short stacking energy: -59.189 Base-Backbone interact. energy: 1.781 local terms energy: -97.865398 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -391.381280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.381280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.419150 (E_RNA) where: Base-Base interactions energy: -258.598 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.567 local terms energy: -132.253642 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -330.659788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.659788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.835514 (E_RNA) where: Base-Base interactions energy: -214.281 where: short stacking energy: -95.169 Base-Backbone interact. energy: -0.215 local terms energy: -116.339420 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.176 (S_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: 301 Temperature: 1.000000 Total energy: -313.206075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.206075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.440221 (E_RNA) where: Base-Base interactions energy: -197.974 where: short stacking energy: -100.547 Base-Backbone interact. energy: -0.181 local terms energy: -115.284905 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -285.580728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.580728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.750103 (E_RNA) where: Base-Base interactions energy: -162.972 where: short stacking energy: -89.517 Base-Backbone interact. energy: -0.560 local terms energy: -122.218456 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -259.766373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.766373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.846746 (E_RNA) where: Base-Base interactions energy: -150.414 where: short stacking energy: -86.076 Base-Backbone interact. energy: 0.092 local terms energy: -109.524310 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.080 (S_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: 301 Temperature: 1.150000 Total energy: -236.129373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.129373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.252041 (E_RNA) where: Base-Base interactions energy: -137.386 where: short stacking energy: -66.248 Base-Backbone interact. energy: 0.300 local terms energy: -99.165928 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -257.711387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.711387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.930436 (E_RNA) where: Base-Base interactions energy: -163.350 where: short stacking energy: -71.439 Base-Backbone interact. energy: -0.476 local terms energy: -94.104741 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -251.442772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.442772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.525164 (E_RNA) where: Base-Base interactions energy: -156.061 where: short stacking energy: -69.619 Base-Backbone interact. energy: -0.427 local terms energy: -95.037383 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -222.430235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.430235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.688252 (E_RNA) where: Base-Base interactions energy: -140.831 where: short stacking energy: -59.839 Base-Backbone interact. energy: 1.180 local terms energy: -83.037519 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -224.084888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.084888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.300014 (E_RNA) where: Base-Base interactions energy: -139.837 where: short stacking energy: -64.797 Base-Backbone interact. energy: -0.282 local terms energy: -84.180809 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.215 (S_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: 302 Temperature: 0.900000 Total energy: -397.143811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.143811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.516228 (E_RNA) where: Base-Base interactions energy: -266.611 where: short stacking energy: -124.380 Base-Backbone interact. energy: -0.569 local terms energy: -130.336312 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. 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: -330.428112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.428112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.004793 (E_RNA) where: Base-Base interactions energy: -214.392 where: short stacking energy: -89.398 Base-Backbone interact. energy: -1.393 local terms energy: -115.220299 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.577 (S_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: 302 Temperature: 1.000000 Total energy: -320.428998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.428998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.521585 (E_RNA) where: Base-Base interactions energy: -201.471 where: short stacking energy: -104.619 Base-Backbone interact. energy: -0.651 local terms energy: -118.399626 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. 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: -299.544798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.544798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.573484 (E_RNA) where: Base-Base interactions energy: -179.314 where: short stacking energy: -102.380 Base-Backbone interact. energy: -0.073 local terms energy: -120.186926 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.029 (S_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: 302 Temperature: 1.100000 Total energy: -263.409534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.409534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.442707 (E_RNA) where: Base-Base interactions energy: -151.055 where: short stacking energy: -76.960 Base-Backbone interact. energy: -1.301 local terms energy: -111.086355 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.033 (S_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: 302 Temperature: 1.150000 Total energy: -253.019883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.019883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.052846 (E_RNA) where: Base-Base interactions energy: -139.688 where: short stacking energy: -68.700 Base-Backbone interact. energy: 1.608 local terms energy: -114.972683 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.033 (S_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: 302 Temperature: 1.200000 Total energy: -255.825884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.825884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.048713 (E_RNA) where: Base-Base interactions energy: -141.649 where: short stacking energy: -63.038 Base-Backbone interact. energy: -0.227 local terms energy: -114.173258 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -247.222685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.222685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.350351 (E_RNA) where: Base-Base interactions energy: -148.758 where: short stacking energy: -67.468 Base-Backbone interact. energy: 0.896 local terms energy: -99.488495 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -231.780709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.780709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.035686 (E_RNA) where: Base-Base interactions energy: -125.054 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.372 local terms energy: -106.610416 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. 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: -216.542562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.542562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.872705 (E_RNA) where: Base-Base interactions energy: -135.600 where: short stacking energy: -59.722 Base-Backbone interact. energy: -0.277 local terms energy: -80.995863 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.330 (S_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: 303 Temperature: 0.900000 Total energy: -394.713856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.713856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.843494 (E_RNA) where: Base-Base interactions energy: -261.557 where: short stacking energy: -110.071 Base-Backbone interact. energy: -1.244 local terms energy: -132.042882 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. 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: -344.039316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.039316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265790 (E_RNA) where: Base-Base interactions energy: -221.483 where: short stacking energy: -97.293 Base-Backbone interact. energy: -0.996 local terms energy: -121.786676 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 0.226 (S_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: 303 Temperature: 1.000000 Total energy: -305.509799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.509799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.607130 (E_RNA) where: Base-Base interactions energy: -189.998 where: short stacking energy: -86.917 Base-Backbone interact. energy: -0.903 local terms energy: -114.705861 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -272.498522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.498522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.655849 (E_RNA) where: Base-Base interactions energy: -162.430 where: short stacking energy: -77.083 Base-Backbone interact. energy: -0.191 local terms energy: -110.035331 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.157 (S_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: 303 Temperature: 1.100000 Total energy: -260.441966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.441966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.454925 (E_RNA) where: Base-Base interactions energy: -167.032 where: short stacking energy: -84.871 Base-Backbone interact. energy: -0.321 local terms energy: -93.101289 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.013 (S_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: -270.200148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.200148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.581736 (E_RNA) where: Base-Base interactions energy: -146.643 where: short stacking energy: -78.802 Base-Backbone interact. energy: -0.618 local terms energy: -123.320672 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.382 (S_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: 303 Temperature: 1.200000 Total energy: -250.529627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.529627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.756244 (E_RNA) where: Base-Base interactions energy: -141.208 where: short stacking energy: -66.866 Base-Backbone interact. energy: -0.056 local terms energy: -109.491870 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -232.301026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.301026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.367752 (E_RNA) where: Base-Base interactions energy: -133.054 where: short stacking energy: -59.874 Base-Backbone interact. energy: 0.317 local terms energy: -99.630373 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -222.498284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.498284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.680968 (E_RNA) where: Base-Base interactions energy: -130.936 where: short stacking energy: -61.502 Base-Backbone interact. energy: -0.847 local terms energy: -90.898112 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. 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: -224.805983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.805983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.822689 (E_RNA) where: Base-Base interactions energy: -130.588 where: short stacking energy: -62.597 Base-Backbone interact. energy: -0.465 local terms energy: -93.769926 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.017 (S_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: 304 Temperature: 0.900000 Total energy: -397.547390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.547390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.618621 (E_RNA) where: Base-Base interactions energy: -262.188 where: short stacking energy: -120.588 Base-Backbone interact. energy: -1.953 local terms energy: -133.477716 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. 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: -355.741862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.741862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.831156 (E_RNA) where: Base-Base interactions energy: -231.710 where: short stacking energy: -113.020 Base-Backbone interact. energy: -1.699 local terms energy: -122.422312 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -282.741880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.741880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.741880 (E_RNA) where: Base-Base interactions energy: -170.463 where: short stacking energy: -84.890 Base-Backbone interact. energy: -0.193 local terms energy: -112.085675 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -20.854 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -306.327853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.327853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.670091 (E_RNA) where: Base-Base interactions energy: -194.751 where: short stacking energy: -82.978 Base-Backbone interact. energy: -0.308 local terms energy: -111.611288 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.342 (S_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: 304 Temperature: 1.100000 Total energy: -281.548200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.548200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.026105 (E_RNA) where: Base-Base interactions energy: -162.717 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.137 local terms energy: -119.172827 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -253.388407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.388407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.463895 (E_RNA) where: Base-Base interactions energy: -145.162 where: short stacking energy: -88.068 Base-Backbone interact. energy: -0.174 local terms energy: -108.127090 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -247.474193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.474193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.737174 (E_RNA) where: Base-Base interactions energy: -141.059 where: short stacking energy: -74.988 Base-Backbone interact. energy: -0.194 local terms energy: -106.484664 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.263 (S_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: 304 Temperature: 1.250000 Total energy: -249.870471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.870471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.186442 (E_RNA) where: Base-Base interactions energy: -145.603 where: short stacking energy: -82.156 Base-Backbone interact. energy: -0.446 local terms energy: -104.137580 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -233.317903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.317903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.379551 (E_RNA) where: Base-Base interactions energy: -139.042 where: short stacking energy: -63.495 Base-Backbone interact. energy: 1.363 local terms energy: -95.701304 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -231.114518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.114518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.279947 (E_RNA) where: Base-Base interactions energy: -145.102 where: short stacking energy: -65.222 Base-Backbone interact. energy: 0.855 local terms energy: -87.033248 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.165 (S_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: 305 Temperature: 0.900000 Total energy: -389.308442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.308442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.594463 (E_RNA) where: Base-Base interactions energy: -254.303 where: short stacking energy: -117.157 Base-Backbone interact. energy: -0.497 local terms energy: -134.794433 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -347.878498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.878498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.088182 (E_RNA) where: Base-Base interactions energy: -228.498 where: short stacking energy: -100.375 Base-Backbone interact. energy: -1.037 local terms energy: -118.553335 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -294.639163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.639163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.114877 (E_RNA) where: Base-Base interactions energy: -178.047 where: short stacking energy: -93.935 Base-Backbone interact. energy: -1.033 local terms energy: -116.035191 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.476 (S_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: 305 Temperature: 1.050000 Total energy: -282.630432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.630432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.797804 (E_RNA) where: Base-Base interactions energy: -157.874 where: short stacking energy: -80.777 Base-Backbone interact. energy: -0.206 local terms energy: -124.717981 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -278.938273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.938273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.989829 (E_RNA) where: Base-Base interactions energy: -173.405 where: short stacking energy: -70.891 Base-Backbone interact. energy: -0.041 local terms energy: -105.544033 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.052 (S_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: 305 Temperature: 1.150000 Total energy: -251.680815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.680815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.864582 (E_RNA) where: Base-Base interactions energy: -153.328 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.323 local terms energy: -98.213369 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -263.680887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.680887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.680887 (E_RNA) where: Base-Base interactions energy: -152.765 where: short stacking energy: -79.323 Base-Backbone interact. energy: 0.750 local terms energy: -111.666589 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -247.336005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.336005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.617275 (E_RNA) where: Base-Base interactions energy: -139.218 where: short stacking energy: -69.607 Base-Backbone interact. energy: -0.648 local terms energy: -107.751361 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -210.217139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.217139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.406773 (E_RNA) where: Base-Base interactions energy: -128.358 where: short stacking energy: -61.280 Base-Backbone interact. energy: -0.126 local terms energy: -81.922724 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -226.500075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.500075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.021049 (E_RNA) where: Base-Base interactions energy: -123.510 where: short stacking energy: -54.253 Base-Backbone interact. energy: -1.019 local terms energy: -102.492030 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.521 (S_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: 306 Temperature: 0.900000 Total energy: -393.569375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.569375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.703690 (E_RNA) where: Base-Base interactions energy: -258.632 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.340 local terms energy: -134.731261 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -352.725311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.725311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.930639 (E_RNA) where: Base-Base interactions energy: -231.964 where: short stacking energy: -103.799 Base-Backbone interact. energy: -0.666 local terms energy: -120.300362 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.205 (S_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: 306 Temperature: 1.000000 Total energy: -274.187233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.187233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.362865 (E_RNA) where: Base-Base interactions energy: -154.994 where: short stacking energy: -82.390 Base-Backbone interact. energy: -0.147 local terms energy: -119.222154 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. 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: -282.072698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.072698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.482954 (E_RNA) where: Base-Base interactions energy: -165.708 where: short stacking energy: -80.045 Base-Backbone interact. energy: -0.827 local terms energy: -115.948042 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -290.799221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.799221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.961072 (E_RNA) where: Base-Base interactions energy: -171.451 where: short stacking energy: -87.219 Base-Backbone interact. energy: -0.481 local terms energy: -119.029193 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.162 (S_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: 306 Temperature: 1.150000 Total energy: -263.305882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.305882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.393517 (E_RNA) where: Base-Base interactions energy: -154.829 where: short stacking energy: -61.345 Base-Backbone interact. energy: -0.347 local terms energy: -108.218042 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -261.621885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.621885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.058519 (E_RNA) where: Base-Base interactions energy: -144.308 where: short stacking energy: -74.987 Base-Backbone interact. energy: -0.166 local terms energy: -117.584313 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -244.649017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.649017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.868509 (E_RNA) where: Base-Base interactions energy: -142.007 where: short stacking energy: -72.984 Base-Backbone interact. energy: 0.033 local terms energy: -102.894964 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -222.893820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.893820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.151869 (E_RNA) where: Base-Base interactions energy: -138.247 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.189 local terms energy: -84.716139 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -13.473 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -218.193075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.193075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.079868 (E_RNA) where: Base-Base interactions energy: -117.165 where: short stacking energy: -49.462 Base-Backbone interact. energy: -0.278 local terms energy: -101.636878 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.887 (S_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: 307 Temperature: 0.900000 Total energy: -380.129721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.129721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.205736 (E_RNA) where: Base-Base interactions energy: -255.441 where: short stacking energy: -116.657 Base-Backbone interact. energy: 0.207 local terms energy: -124.971586 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -339.145008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.145008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.193584 (E_RNA) where: Base-Base interactions energy: -219.945 where: short stacking energy: -105.537 Base-Backbone interact. energy: -0.237 local terms energy: -119.011514 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.049 (S_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: 307 Temperature: 1.000000 Total energy: -278.547889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.547889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.702272 (E_RNA) where: Base-Base interactions energy: -162.412 where: short stacking energy: -92.087 Base-Backbone interact. energy: -0.385 local terms energy: -115.905274 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -308.778392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.778392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.784660 (E_RNA) where: Base-Base interactions energy: -190.486 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.330 local terms energy: -117.968343 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -273.244647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.244647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.285389 (E_RNA) where: Base-Base interactions energy: -155.394 where: short stacking energy: -75.375 Base-Backbone interact. energy: -0.728 local terms energy: -117.163388 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.041 (S_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: 307 Temperature: 1.150000 Total energy: -260.480263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.480263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.589433 (E_RNA) where: Base-Base interactions energy: -155.582 where: short stacking energy: -76.599 Base-Backbone interact. energy: -0.307 local terms energy: -104.699743 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -249.052142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.052142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.567547 (E_RNA) where: Base-Base interactions energy: -152.904 where: short stacking energy: -71.108 Base-Backbone interact. energy: 1.453 local terms energy: -98.116579 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.515 (S_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: 307 Temperature: 1.250000 Total energy: -235.737167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.737167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.930101 (E_RNA) where: Base-Base interactions energy: -133.613 where: short stacking energy: -62.279 Base-Backbone interact. energy: -0.187 local terms energy: -102.129685 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -233.026661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.026661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.243283 (E_RNA) where: Base-Base interactions energy: -138.929 where: short stacking energy: -65.050 Base-Backbone interact. energy: 0.403 local terms energy: -94.717457 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -239.395645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.395645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.549821 (E_RNA) where: Base-Base interactions energy: -136.206 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.285 local terms energy: -103.059454 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.154 (S_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: 308 Temperature: 0.900000 Total energy: -387.020472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.020472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.257811 (E_RNA) where: Base-Base interactions energy: -253.977 where: short stacking energy: -113.644 Base-Backbone interact. energy: 1.259 local terms energy: -134.539617 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -338.227124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.227124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.476367 (E_RNA) where: Base-Base interactions energy: -214.528 where: short stacking energy: -99.332 Base-Backbone interact. energy: -0.969 local terms energy: -122.979276 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.249 (S_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: 308 Temperature: 1.000000 Total energy: -319.938610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.938610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.219170 (E_RNA) where: Base-Base interactions energy: -191.589 where: short stacking energy: -105.173 Base-Backbone interact. energy: 0.064 local terms energy: -128.693952 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.281 (S_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: 308 Temperature: 1.050000 Total energy: -288.996597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.996597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.005054 (E_RNA) where: Base-Base interactions energy: -178.267 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.165 local terms energy: -110.573737 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.008 (S_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: 308 Temperature: 1.100000 Total energy: -263.462782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.462782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.594894 (E_RNA) where: Base-Base interactions energy: -157.459 where: short stacking energy: -80.787 Base-Backbone interact. energy: -0.199 local terms energy: -105.936988 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -257.613520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.613520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.960024 (E_RNA) where: Base-Base interactions energy: -157.967 where: short stacking energy: -74.873 Base-Backbone interact. energy: 2.650 local terms energy: -102.642910 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -240.917265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.917265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.061034 (E_RNA) where: Base-Base interactions energy: -140.844 where: short stacking energy: -71.141 Base-Backbone interact. energy: -0.224 local terms energy: -99.993236 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -238.620194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.620194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.009142 (E_RNA) where: Base-Base interactions energy: -138.834 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.186 local terms energy: -99.989029 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -224.531181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.531181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.052671 (E_RNA) where: Base-Base interactions energy: -123.411 where: short stacking energy: -61.732 Base-Backbone interact. energy: 0.441 local terms energy: -102.082799 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -218.254597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.254597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.946834 (E_RNA) where: Base-Base interactions energy: -118.911 where: short stacking energy: -61.579 Base-Backbone interact. energy: -0.715 local terms energy: -99.321589 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.692 (S_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: 309 Temperature: 0.900000 Total energy: -403.291470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.291470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.447805 (E_RNA) where: Base-Base interactions energy: -264.241 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.489 local terms energy: -138.717678 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.156 (S_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: 309 Temperature: 0.950000 Total energy: -343.525115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.525115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.659153 (E_RNA) where: Base-Base interactions energy: -215.265 where: short stacking energy: -101.035 Base-Backbone interact. energy: -0.601 local terms energy: -127.793500 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.134 (S_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: 309 Temperature: 1.000000 Total energy: -327.823759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.823759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.155590 (E_RNA) where: Base-Base interactions energy: -222.871 where: short stacking energy: -106.604 Base-Backbone interact. energy: 0.551 local terms energy: -105.835469 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -292.648252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.648252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.651784 (E_RNA) where: Base-Base interactions energy: -173.315 where: short stacking energy: -81.999 Base-Backbone interact. energy: -0.113 local terms energy: -119.224225 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.004 (S_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: 309 Temperature: 1.100000 Total energy: -267.293728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.480792 (E_RNA) where: Base-Base interactions energy: -160.371 where: short stacking energy: -72.262 Base-Backbone interact. energy: -0.507 local terms energy: -106.602813 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -248.393725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.393725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.592469 (E_RNA) where: Base-Base interactions energy: -149.905 where: short stacking energy: -66.206 Base-Backbone interact. energy: 0.323 local terms energy: -99.010416 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -10.514 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -247.616492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.616492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.778308 (E_RNA) where: Base-Base interactions energy: -152.851 where: short stacking energy: -66.874 Base-Backbone interact. energy: -0.551 local terms energy: -94.376049 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -240.748685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.748685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.845419 (E_RNA) where: Base-Base interactions energy: -141.541 where: short stacking energy: -69.599 Base-Backbone interact. energy: -0.244 local terms energy: -99.060669 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -234.246466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.246466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.458740 (E_RNA) where: Base-Base interactions energy: -143.823 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.233 local terms energy: -90.402748 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -225.217647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.217647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.275448 (E_RNA) where: Base-Base interactions energy: -133.519 where: short stacking energy: -62.295 Base-Backbone interact. energy: -0.120 local terms energy: -91.636470 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.058 (S_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: 310 Temperature: 0.900000 Total energy: -412.109929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.109929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.388207 (E_RNA) where: Base-Base interactions energy: -278.168 where: short stacking energy: -121.446 Base-Backbone interact. energy: 0.699 local terms energy: -134.919332 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.278 (S_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: 310 Temperature: 0.950000 Total energy: -361.496106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.496106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.619427 (E_RNA) where: Base-Base interactions energy: -226.226 where: short stacking energy: -108.068 Base-Backbone interact. energy: -0.124 local terms energy: -135.269658 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -305.089956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.089956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.561095 (E_RNA) where: Base-Base interactions energy: -181.381 where: short stacking energy: -96.748 Base-Backbone interact. energy: -0.042 local terms energy: -124.137834 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -318.479762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.479762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.555798 (E_RNA) where: Base-Base interactions energy: -201.988 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.764 local terms energy: -115.804449 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. 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: -270.218813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.218813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.450736 (E_RNA) where: Base-Base interactions energy: -147.862 where: short stacking energy: -88.193 Base-Backbone interact. energy: 1.020 local terms energy: -123.609004 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.232 (S_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: -258.027697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.027697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.178371 (E_RNA) where: Base-Base interactions energy: -150.813 where: short stacking energy: -81.040 Base-Backbone interact. energy: -0.227 local terms energy: -107.139024 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -266.681076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.681076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.697145 (E_RNA) where: Base-Base interactions energy: -153.330 where: short stacking energy: -79.096 Base-Backbone interact. energy: -1.654 local terms energy: -111.712895 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.016 (S_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: 310 Temperature: 1.250000 Total energy: -230.770269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.770269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.105475 (E_RNA) where: Base-Base interactions energy: -135.663 where: short stacking energy: -66.044 Base-Backbone interact. energy: 0.953 local terms energy: -96.395731 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -237.884202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.884202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.920450 (E_RNA) where: Base-Base interactions energy: -141.279 where: short stacking energy: -67.434 Base-Backbone interact. energy: -0.355 local terms energy: -96.285611 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -221.365422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.365422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.424265 (E_RNA) where: Base-Base interactions energy: -134.717 where: short stacking energy: -66.766 Base-Backbone interact. energy: -0.152 local terms energy: -86.555257 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.059 (S_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: 311 Temperature: 0.900000 Total energy: -411.993032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.993032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.075947 (E_RNA) where: Base-Base interactions energy: -274.700 where: short stacking energy: -112.132 Base-Backbone interact. energy: -1.950 local terms energy: -135.425853 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -308.665275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.665275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.835895 (E_RNA) where: Base-Base interactions energy: -183.616 where: short stacking energy: -95.920 Base-Backbone interact. energy: -1.594 local terms energy: -123.626037 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -370.270160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.270160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.689153 (E_RNA) where: Base-Base interactions energy: -252.342 where: short stacking energy: -125.698 Base-Backbone interact. energy: -0.537 local terms energy: -117.810142 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -287.033960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.033960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.256368 (E_RNA) where: Base-Base interactions energy: -167.475 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.712 local terms energy: -119.070068 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.222 (S_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: 311 Temperature: 1.100000 Total energy: -302.780600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.780600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.897319 (E_RNA) where: Base-Base interactions energy: -196.267 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.212 local terms energy: -106.417479 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.117 (S_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: 311 Temperature: 1.150000 Total energy: -251.205259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.205259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.854835 (E_RNA) where: Base-Base interactions energy: -144.872 where: short stacking energy: -70.195 Base-Backbone interact. energy: 0.415 local terms energy: -107.397229 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.650 (S_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: 311 Temperature: 1.200000 Total energy: -251.174899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.174899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.231544 (E_RNA) where: Base-Base interactions energy: -144.714 where: short stacking energy: -74.252 Base-Backbone interact. energy: -0.022 local terms energy: -106.495986 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.057 (S_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: 311 Temperature: 1.250000 Total energy: -254.170111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.170111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.487715 (E_RNA) where: Base-Base interactions energy: -156.760 where: short stacking energy: -80.033 Base-Backbone interact. energy: -0.253 local terms energy: -97.475065 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -227.113772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.113772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.355078 (E_RNA) where: Base-Base interactions energy: -133.286 where: short stacking energy: -54.142 Base-Backbone interact. energy: -0.484 local terms energy: -93.584246 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -211.817537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.817537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.005609 (E_RNA) where: Base-Base interactions energy: -141.733 where: short stacking energy: -61.250 Base-Backbone interact. energy: 1.247 local terms energy: -71.519470 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.188 (S_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: 312 Temperature: 0.900000 Total energy: -414.884479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.884479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.010538 (E_RNA) where: Base-Base interactions energy: -284.065 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.636 local terms energy: -130.308970 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -298.850947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.850947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.112156 (E_RNA) where: Base-Base interactions energy: -187.249 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.100 local terms energy: -111.762749 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.261 (S_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: 312 Temperature: 1.000000 Total energy: -375.312787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.312787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.323693 (E_RNA) where: Base-Base interactions energy: -240.450 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.071 local terms energy: -134.803422 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -276.916645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.916645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.931434 (E_RNA) where: Base-Base interactions energy: -158.911 where: short stacking energy: -84.141 Base-Backbone interact. energy: -0.298 local terms energy: -117.722729 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.015 (S_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: 312 Temperature: 1.100000 Total energy: -305.212736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.212736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.379376 (E_RNA) where: Base-Base interactions energy: -186.301 where: short stacking energy: -82.643 Base-Backbone interact. energy: -0.033 local terms energy: -119.044714 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.167 (S_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: 312 Temperature: 1.150000 Total energy: -269.461338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.461338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.699658 (E_RNA) where: Base-Base interactions energy: -156.821 where: short stacking energy: -84.408 Base-Backbone interact. energy: 0.187 local terms energy: -113.065524 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.238 (S_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: 312 Temperature: 1.200000 Total energy: -252.017807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.017807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.208294 (E_RNA) where: Base-Base interactions energy: -142.276 where: short stacking energy: -76.735 Base-Backbone interact. energy: -0.087 local terms energy: -109.845168 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -230.194885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.194885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.278780 (E_RNA) where: Base-Base interactions energy: -137.224 where: short stacking energy: -71.397 Base-Backbone interact. energy: -1.241 local terms energy: -91.813082 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -221.383998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.383998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.893604 (E_RNA) where: Base-Base interactions energy: -131.620 where: short stacking energy: -58.583 Base-Backbone interact. energy: -0.334 local terms energy: -89.938950 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -204.758079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.758079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.795035 (E_RNA) where: Base-Base interactions energy: -116.270 where: short stacking energy: -54.350 Base-Backbone interact. energy: -0.939 local terms energy: -87.585616 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.037 (S_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: 313 Temperature: 0.900000 Total energy: -402.026229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.026229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.121703 (E_RNA) where: Base-Base interactions energy: -277.134 where: short stacking energy: -116.256 Base-Backbone interact. energy: -0.920 local terms energy: -124.068401 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.095 (S_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: 313 Temperature: 0.950000 Total energy: -370.493630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.493630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.741349 (E_RNA) where: Base-Base interactions energy: -242.663 where: short stacking energy: -111.281 Base-Backbone interact. energy: -1.382 local terms energy: -126.696267 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -290.348996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.348996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.417983 (E_RNA) where: Base-Base interactions energy: -174.350 where: short stacking energy: -87.363 Base-Backbone interact. energy: -0.074 local terms energy: -115.994568 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.069 (S_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: -313.020788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.020788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.442274 (E_RNA) where: Base-Base interactions energy: -197.413 where: short stacking energy: -88.918 Base-Backbone interact. energy: -0.129 local terms energy: -115.901114 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. 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: -264.076532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.076532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.497938 (E_RNA) where: Base-Base interactions energy: -157.845 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.149 local terms energy: -106.503852 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.421 (S_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: 313 Temperature: 1.150000 Total energy: -253.556728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.556728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.634567 (E_RNA) where: Base-Base interactions energy: -148.087 where: short stacking energy: -77.152 Base-Backbone interact. energy: -0.238 local terms energy: -105.309008 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -262.401813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.401813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.559619 (E_RNA) where: Base-Base interactions energy: -154.564 where: short stacking energy: -75.581 Base-Backbone interact. energy: -0.906 local terms energy: -107.089328 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.158 (S_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: 313 Temperature: 1.250000 Total energy: -234.695434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.695434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.961575 (E_RNA) where: Base-Base interactions energy: -141.741 where: short stacking energy: -72.704 Base-Backbone interact. energy: -1.655 local terms energy: -91.565182 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -240.293071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.293071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.285470 (E_RNA) where: Base-Base interactions energy: -133.097 where: short stacking energy: -68.323 Base-Backbone interact. energy: -0.980 local terms energy: -107.208357 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -215.438625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.438625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.988628 (E_RNA) where: Base-Base interactions energy: -136.137 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.298 local terms energy: -79.553485 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.550 (S_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: 314 Temperature: 0.900000 Total energy: -395.299640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.299640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.412353 (E_RNA) where: Base-Base interactions energy: -270.782 where: short stacking energy: -113.472 Base-Backbone interact. energy: 0.298 local terms energy: -124.928552 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.113 (S_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: 314 Temperature: 0.950000 Total energy: -372.969690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.969690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.529609 (E_RNA) where: Base-Base interactions energy: -247.205 where: short stacking energy: -107.793 Base-Backbone interact. energy: -0.053 local terms energy: -126.272061 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.560 (S_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: -330.852826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.852826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.011509 (E_RNA) where: Base-Base interactions energy: -209.806 where: short stacking energy: -102.237 Base-Backbone interact. energy: -0.258 local terms energy: -120.948222 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -282.858310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.858310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.031575 (E_RNA) where: Base-Base interactions energy: -169.271 where: short stacking energy: -89.957 Base-Backbone interact. energy: -0.165 local terms energy: -113.595392 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. 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: -262.063794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.063794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.284600 (E_RNA) where: Base-Base interactions energy: -149.912 where: short stacking energy: -77.488 Base-Backbone interact. energy: -0.461 local terms energy: -111.911196 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.221 (S_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: 314 Temperature: 1.150000 Total energy: -250.013290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.013290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.343688 (E_RNA) where: Base-Base interactions energy: -149.298 where: short stacking energy: -76.666 Base-Backbone interact. energy: 0.831 local terms energy: -101.876669 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -242.582901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.582901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.629881 (E_RNA) where: Base-Base interactions energy: -144.237 where: short stacking energy: -69.631 Base-Backbone interact. energy: 0.502 local terms energy: -98.894892 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -243.634447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.634447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.861429 (E_RNA) where: Base-Base interactions energy: -143.569 where: short stacking energy: -82.782 Base-Backbone interact. energy: -0.173 local terms energy: -100.118739 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -236.808182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.808182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.232452 (E_RNA) where: Base-Base interactions energy: -133.042 where: short stacking energy: -64.654 Base-Backbone interact. energy: -0.896 local terms energy: -103.294476 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -214.971576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.971576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.125624 (E_RNA) where: Base-Base interactions energy: -134.174 where: short stacking energy: -62.272 Base-Backbone interact. energy: -0.377 local terms energy: -80.575053 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.154 (S_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: 315 Temperature: 0.900000 Total energy: -385.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.031079 (E_RNA) where: Base-Base interactions energy: -256.655 where: short stacking energy: -117.559 Base-Backbone interact. energy: 1.450 local terms energy: -130.825854 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.083 (S_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: 315 Temperature: 0.950000 Total energy: -378.238201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.238201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.362261 (E_RNA) where: Base-Base interactions energy: -248.098 where: short stacking energy: -117.454 Base-Backbone interact. energy: -1.056 local terms energy: -129.207916 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.124 (S_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: -328.642654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.642654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.731623 (E_RNA) where: Base-Base interactions energy: -213.551 where: short stacking energy: -99.689 Base-Backbone interact. energy: -0.394 local terms energy: -114.787583 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -272.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.347490 (E_RNA) where: Base-Base interactions energy: -162.398 where: short stacking energy: -85.418 Base-Backbone interact. energy: -0.121 local terms energy: -109.828640 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. 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: -258.083921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.083921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.205149 (E_RNA) where: Base-Base interactions energy: -156.351 where: short stacking energy: -74.749 Base-Backbone interact. energy: -0.865 local terms energy: -100.988720 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.121 (S_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: 315 Temperature: 1.150000 Total energy: -251.355458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.355458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.452845 (E_RNA) where: Base-Base interactions energy: -151.264 where: short stacking energy: -74.956 Base-Backbone interact. energy: -0.019 local terms energy: -100.169599 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -253.302663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.302663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.445200 (E_RNA) where: Base-Base interactions energy: -146.001 where: short stacking energy: -77.266 Base-Backbone interact. energy: -1.888 local terms energy: -105.556004 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -249.472793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.472793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.633523 (E_RNA) where: Base-Base interactions energy: -158.252 where: short stacking energy: -81.179 Base-Backbone interact. energy: -0.393 local terms energy: -90.988091 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -2.275 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -223.045921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.045921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.180647 (E_RNA) where: Base-Base interactions energy: -131.930 where: short stacking energy: -69.317 Base-Backbone interact. energy: -0.458 local terms energy: -90.793344 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -210.155156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.155156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.452957 (E_RNA) where: Base-Base interactions energy: -119.480 where: short stacking energy: -54.729 Base-Backbone interact. energy: -0.345 local terms energy: -90.628423 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.298 (S_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: 316 Temperature: 0.900000 Total energy: -393.840512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.840512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.019504 (E_RNA) where: Base-Base interactions energy: -256.366 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.048 local terms energy: -137.605096 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.179 (S_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: 316 Temperature: 0.950000 Total energy: -378.485599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.485599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.571873 (E_RNA) where: Base-Base interactions energy: -252.452 where: short stacking energy: -107.240 Base-Backbone interact. energy: 0.190 local terms energy: -126.310721 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.086 (S_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: -335.664736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.664736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.741360 (E_RNA) where: Base-Base interactions energy: -215.661 where: short stacking energy: -94.690 Base-Backbone interact. energy: -0.327 local terms energy: -119.753661 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -274.859308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.859308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.889276 (E_RNA) where: Base-Base interactions energy: -160.799 where: short stacking energy: -70.478 Base-Backbone interact. energy: -0.724 local terms energy: -113.366220 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -283.039545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.039545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.121470 (E_RNA) where: Base-Base interactions energy: -170.264 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.979 local terms energy: -111.878952 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -249.812958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.812958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.089649 (E_RNA) where: Base-Base interactions energy: -133.384 where: short stacking energy: -68.603 Base-Backbone interact. energy: -0.203 local terms energy: -116.502596 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.277 (S_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: 316 Temperature: 1.200000 Total energy: -252.447893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.447893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.541162 (E_RNA) where: Base-Base interactions energy: -153.459 where: short stacking energy: -88.614 Base-Backbone interact. energy: 0.820 local terms energy: -99.902094 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.093 (S_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: 316 Temperature: 1.250000 Total energy: -234.875371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.875371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.293949 (E_RNA) where: Base-Base interactions energy: -133.088 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.573 local terms energy: -101.632352 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -228.561858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.561858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.645637 (E_RNA) where: Base-Base interactions energy: -132.604 where: short stacking energy: -66.375 Base-Backbone interact. energy: 0.948 local terms energy: -96.989957 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -11.648 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -212.226964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.226964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.262220 (E_RNA) where: Base-Base interactions energy: -132.968 where: short stacking energy: -56.336 Base-Backbone interact. energy: -0.637 local terms energy: -78.657361 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.035 (S_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: 317 Temperature: 0.900000 Total energy: -380.659150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.659150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.811592 (E_RNA) where: Base-Base interactions energy: -240.060 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.738 local terms energy: -140.014061 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -385.687555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.687555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.747206 (E_RNA) where: Base-Base interactions energy: -252.991 where: short stacking energy: -111.705 Base-Backbone interact. energy: -2.192 local terms energy: -130.564687 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.060 (S_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: 317 Temperature: 1.000000 Total energy: -334.132152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.132152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.153711 (E_RNA) where: Base-Base interactions energy: -211.892 where: short stacking energy: -99.438 Base-Backbone interact. energy: -0.305 local terms energy: -121.957223 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -283.349450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.349450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.441833 (E_RNA) where: Base-Base interactions energy: -170.188 where: short stacking energy: -87.245 Base-Backbone interact. energy: -0.072 local terms energy: -113.181617 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -264.143982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.143982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.541699 (E_RNA) where: Base-Base interactions energy: -156.027 where: short stacking energy: -74.958 Base-Backbone interact. energy: -0.259 local terms energy: -108.256402 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.398 (S_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: 317 Temperature: 1.150000 Total energy: -249.426663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.426663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.505905 (E_RNA) where: Base-Base interactions energy: -146.250 where: short stacking energy: -70.701 Base-Backbone interact. energy: 0.644 local terms energy: -103.899773 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -10.717 Dist. restrs. and SS energy: 0.079 (S_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: 317 Temperature: 1.200000 Total energy: -237.340261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.340261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.964836 (E_RNA) where: Base-Base interactions energy: -130.764 where: short stacking energy: -59.951 Base-Backbone interact. energy: -0.756 local terms energy: -106.444792 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.625 (S_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: 317 Temperature: 1.250000 Total energy: -230.572928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.572928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.308943 (E_RNA) where: Base-Base interactions energy: -126.753 where: short stacking energy: -59.794 Base-Backbone interact. energy: 0.107 local terms energy: -104.662679 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -225.134525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.134525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.247717 (E_RNA) where: Base-Base interactions energy: -136.900 where: short stacking energy: -58.628 Base-Backbone interact. energy: -1.138 local terms energy: -87.210501 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -219.264745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.264745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.264745 (E_RNA) where: Base-Base interactions energy: -138.694 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.264 local terms energy: -80.307679 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -10.460 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -379.502205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.502205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.613949 (E_RNA) where: Base-Base interactions energy: -261.165 where: short stacking energy: -116.212 Base-Backbone interact. energy: 1.159 local terms energy: -119.607449 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.112 (S_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: 318 Temperature: 0.950000 Total energy: -370.354195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.354195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.000154 (E_RNA) where: Base-Base interactions energy: -236.662 where: short stacking energy: -106.951 Base-Backbone interact. energy: -0.258 local terms energy: -134.080028 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -300.840155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.840155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.248570 (E_RNA) where: Base-Base interactions energy: -186.433 where: short stacking energy: -98.511 Base-Backbone interact. energy: -0.221 local terms energy: -114.594697 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -318.146832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.146832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.146832 (E_RNA) where: Base-Base interactions energy: -196.620 where: short stacking energy: -93.346 Base-Backbone interact. energy: -0.247 local terms energy: -121.279468 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -275.716976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.716976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.092542 (E_RNA) where: Base-Base interactions energy: -158.338 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.283 local terms energy: -117.470919 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.376 (S_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: 318 Temperature: 1.150000 Total energy: -268.087530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.087530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.125277 (E_RNA) where: Base-Base interactions energy: -150.841 where: short stacking energy: -78.831 Base-Backbone interact. energy: -0.279 local terms energy: -117.004499 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.038 (S_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: 318 Temperature: 1.200000 Total energy: -241.535616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.535616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.785970 (E_RNA) where: Base-Base interactions energy: -141.780 where: short stacking energy: -64.612 Base-Backbone interact. energy: -0.531 local terms energy: -99.474857 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.250 (S_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: 318 Temperature: 1.250000 Total energy: -239.514157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.514157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.514759 (E_RNA) where: Base-Base interactions energy: -134.844 where: short stacking energy: -78.941 Base-Backbone interact. energy: -0.355 local terms energy: -104.315672 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -234.653693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.653693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.807673 (E_RNA) where: Base-Base interactions energy: -128.934 where: short stacking energy: -55.431 Base-Backbone interact. energy: -1.061 local terms energy: -104.812551 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -216.478511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.478511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.478511 (E_RNA) where: Base-Base interactions energy: -125.069 where: short stacking energy: -45.920 Base-Backbone interact. energy: -0.764 local terms energy: -90.645557 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -6.130 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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -399.940783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.940783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.085884 (E_RNA) where: Base-Base interactions energy: -258.151 where: short stacking energy: -113.852 Base-Backbone interact. energy: 0.156 local terms energy: -142.090510 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.145 (S_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: 319 Temperature: 0.950000 Total energy: -376.346604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.346604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.354729 (E_RNA) where: Base-Base interactions energy: -244.634 where: short stacking energy: -115.130 Base-Backbone interact. energy: 0.497 local terms energy: -132.218252 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -309.423135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.423135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.440658 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.091 local terms energy: -115.973747 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -300.564894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.564894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.716796 (E_RNA) where: Base-Base interactions energy: -190.331 where: short stacking energy: -97.941 Base-Backbone interact. energy: 0.598 local terms energy: -110.983414 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -257.172044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.172044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.273768 (E_RNA) where: Base-Base interactions energy: -157.266 where: short stacking energy: -81.206 Base-Backbone interact. energy: 1.714 local terms energy: -101.721570 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.102 (S_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: 319 Temperature: 1.150000 Total energy: -260.210192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.210192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.433884 (E_RNA) where: Base-Base interactions energy: -152.647 where: short stacking energy: -78.145 Base-Backbone interact. energy: 0.077 local terms energy: -107.864300 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.224 (S_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: 319 Temperature: 1.200000 Total energy: -241.410939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.410939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.563842 (E_RNA) where: Base-Base interactions energy: -133.738 where: short stacking energy: -67.448 Base-Backbone interact. energy: -1.652 local terms energy: -106.172921 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -228.731384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.731384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.890306 (E_RNA) where: Base-Base interactions energy: -136.754 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.141 local terms energy: -91.994871 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -215.111449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.111449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.518340 (E_RNA) where: Base-Base interactions energy: -114.795 where: short stacking energy: -57.391 Base-Backbone interact. energy: -0.821 local terms energy: -99.902081 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -218.326738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.326738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.435309 (E_RNA) where: Base-Base interactions energy: -134.001 where: short stacking energy: -65.484 Base-Backbone interact. energy: 1.293 local terms energy: -85.727828 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -11.777 Dist. restrs. and SS energy: 0.109 (S_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: 320 Temperature: 0.900000 Total energy: -420.915139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.915139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.069033 (E_RNA) where: Base-Base interactions energy: -287.255 where: short stacking energy: -110.483 Base-Backbone interact. energy: -1.224 local terms energy: -132.590003 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.154 (S_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: 320 Temperature: 0.950000 Total energy: -379.839993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.839993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.964672 (E_RNA) where: Base-Base interactions energy: -245.092 where: short stacking energy: -119.813 Base-Backbone interact. energy: -0.261 local terms energy: -134.612073 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.125 (S_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: 320 Temperature: 1.000000 Total energy: -302.811740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.811740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.240033 (E_RNA) where: Base-Base interactions energy: -200.984 where: short stacking energy: -91.798 Base-Backbone interact. energy: -0.587 local terms energy: -101.668737 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -281.734441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.734441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.794989 (E_RNA) where: Base-Base interactions energy: -178.275 where: short stacking energy: -85.565 Base-Backbone interact. energy: -0.950 local terms energy: -102.569644 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -264.941431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.941431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.941431 (E_RNA) where: Base-Base interactions energy: -158.791 where: short stacking energy: -81.132 Base-Backbone interact. energy: -0.615 local terms energy: -105.534929 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -17.272 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: 320 Temperature: 1.150000 Total energy: -267.126045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.126045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.126045 (E_RNA) where: Base-Base interactions energy: -154.727 where: short stacking energy: -85.772 Base-Backbone interact. energy: 1.939 local terms energy: -114.338061 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -28.642 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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -240.955883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.955883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.623027 (E_RNA) where: Base-Base interactions energy: -140.844 where: short stacking energy: -61.631 Base-Backbone interact. energy: -0.603 local terms energy: -100.176370 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -242.106171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.106171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.165812 (E_RNA) where: Base-Base interactions energy: -142.791 where: short stacking energy: -76.478 Base-Backbone interact. energy: -0.167 local terms energy: -99.207548 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. 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: -229.187926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.187926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.274513 (E_RNA) where: Base-Base interactions energy: -132.729 where: short stacking energy: -58.197 Base-Backbone interact. energy: -0.505 local terms energy: -96.040401 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -217.587160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.587160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.173118 (E_RNA) where: Base-Base interactions energy: -129.160 where: short stacking energy: -59.157 Base-Backbone interact. energy: -0.494 local terms energy: -88.519204 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.586 (S_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: 321 Temperature: 0.900000 Total energy: -401.731121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.731121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.057905 (E_RNA) where: Base-Base interactions energy: -270.680 where: short stacking energy: -112.598 Base-Backbone interact. energy: -1.886 local terms energy: -129.492384 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.327 (S_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: 321 Temperature: 0.950000 Total energy: -397.984356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.984356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.377361 (E_RNA) where: Base-Base interactions energy: -251.048 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.163 local terms energy: -147.166264 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.393 (S_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: 321 Temperature: 1.000000 Total energy: -315.744478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.744478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.895766 (E_RNA) where: Base-Base interactions energy: -198.951 where: short stacking energy: -87.768 Base-Backbone interact. energy: -1.293 local terms energy: -115.652026 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.151 (S_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: 321 Temperature: 1.050000 Total energy: -276.683560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.683560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.974663 (E_RNA) where: Base-Base interactions energy: -162.264 where: short stacking energy: -93.420 Base-Backbone interact. energy: -1.490 local terms energy: -113.220174 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.291 (S_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: 321 Temperature: 1.100000 Total energy: -273.398560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.398560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.076179 (E_RNA) where: Base-Base interactions energy: -165.298 where: short stacking energy: -80.766 Base-Backbone interact. energy: -0.744 local terms energy: -108.033685 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 0.678 (S_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: 321 Temperature: 1.150000 Total energy: -244.941922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.941922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.380578 (E_RNA) where: Base-Base interactions energy: -140.358 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.409 local terms energy: -104.613655 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.439 (S_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: 321 Temperature: 1.200000 Total energy: -256.141505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.141505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.844626 (E_RNA) where: Base-Base interactions energy: -147.399 where: short stacking energy: -76.331 Base-Backbone interact. energy: -0.235 local terms energy: -109.209905 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -227.556043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.556043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.683064 (E_RNA) where: Base-Base interactions energy: -139.187 where: short stacking energy: -66.808 Base-Backbone interact. energy: 0.014 local terms energy: -88.510697 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -247.177446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.177446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.236356 (E_RNA) where: Base-Base interactions energy: -145.147 where: short stacking energy: -76.064 Base-Backbone interact. energy: -0.099 local terms energy: -101.991137 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -227.061369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.061369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.197685 (E_RNA) where: Base-Base interactions energy: -145.846 where: short stacking energy: -54.624 Base-Backbone interact. energy: 0.038 local terms energy: -81.390231 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.136 (S_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: 322 Temperature: 0.900000 Total energy: -412.259823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.259823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.631871 (E_RNA) where: Base-Base interactions energy: -279.798 where: short stacking energy: -117.875 Base-Backbone interact. energy: 0.106 local terms energy: -132.939647 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.372 (S_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: 322 Temperature: 0.950000 Total energy: -373.412483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.412483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.625182 (E_RNA) where: Base-Base interactions energy: -237.122 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.141 local terms energy: -136.361761 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.213 (S_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: 322 Temperature: 1.000000 Total energy: -324.706015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.706015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.725431 (E_RNA) where: Base-Base interactions energy: -202.511 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.025 local terms energy: -122.189058 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.019 (S_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: 322 Temperature: 1.050000 Total energy: -278.079616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.079616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.722717 (E_RNA) where: Base-Base interactions energy: -158.479 where: short stacking energy: -81.031 Base-Backbone interact. energy: -0.178 local terms energy: -120.064771 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -276.773189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.773189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.808789 (E_RNA) where: Base-Base interactions energy: -175.182 where: short stacking energy: -83.213 Base-Backbone interact. energy: 0.321 local terms energy: -101.948243 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.036 (S_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: 322 Temperature: 1.150000 Total energy: -249.787794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.787794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.819454 (E_RNA) where: Base-Base interactions energy: -144.566 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.149 local terms energy: -105.104416 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.032 (S_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: 322 Temperature: 1.200000 Total energy: -246.913605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.913605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.035527 (E_RNA) where: Base-Base interactions energy: -141.138 where: short stacking energy: -75.049 Base-Backbone interact. energy: 0.612 local terms energy: -106.508757 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.122 (S_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: 322 Temperature: 1.250000 Total energy: -249.256577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.256577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.410919 (E_RNA) where: Base-Base interactions energy: -153.515 where: short stacking energy: -88.572 Base-Backbone interact. energy: 0.877 local terms energy: -96.772200 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -229.008572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.008572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.620485 (E_RNA) where: Base-Base interactions energy: -131.190 where: short stacking energy: -72.523 Base-Backbone interact. energy: -0.299 local terms energy: -98.131092 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -223.721120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.721120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.902060 (E_RNA) where: Base-Base interactions energy: -130.411 where: short stacking energy: -69.538 Base-Backbone interact. energy: -0.249 local terms energy: -93.242103 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.181 (S_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: 323 Temperature: 0.900000 Total energy: -395.940176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.940176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.199413 (E_RNA) where: Base-Base interactions energy: -259.343 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.341 local terms energy: -136.515345 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. 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: -343.925073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.925073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.445356 (E_RNA) where: Base-Base interactions energy: -231.995 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.168 local terms energy: -112.282547 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.520 (S_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: 323 Temperature: 1.000000 Total energy: -378.023489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.023489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203009 (E_RNA) where: Base-Base interactions energy: -242.040 where: short stacking energy: -114.751 Base-Backbone interact. energy: 0.413 local terms energy: -136.575994 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.180 (S_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: 323 Temperature: 1.050000 Total energy: -272.130918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.130918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.130918 (E_RNA) where: Base-Base interactions energy: -155.878 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.409 local terms energy: -115.843259 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -286.567298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.567298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.786417 (E_RNA) where: Base-Base interactions energy: -173.494 where: short stacking energy: -92.944 Base-Backbone interact. energy: -0.850 local terms energy: -112.442384 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.219 (S_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: -259.242970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.242970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.268429 (E_RNA) where: Base-Base interactions energy: -141.922 where: short stacking energy: -64.437 Base-Backbone interact. energy: -0.208 local terms energy: -117.138335 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -237.110380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.110380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.583355 (E_RNA) where: Base-Base interactions energy: -133.256 where: short stacking energy: -64.306 Base-Backbone interact. energy: -0.208 local terms energy: -104.119038 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 0.473 (S_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: 323 Temperature: 1.250000 Total energy: -256.291150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.291150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.468109 (E_RNA) where: Base-Base interactions energy: -157.734 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.570 local terms energy: -98.164762 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -229.938361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.938361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.075187 (E_RNA) where: Base-Base interactions energy: -139.088 where: short stacking energy: -74.085 Base-Backbone interact. energy: -0.140 local terms energy: -90.847594 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -0.412 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -229.989138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.989138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.091130 (E_RNA) where: Base-Base interactions energy: -145.908 where: short stacking energy: -75.370 Base-Backbone interact. energy: -0.552 local terms energy: -83.631415 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -354.854017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.854017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.136447 (E_RNA) where: Base-Base interactions energy: -219.284 where: short stacking energy: -109.518 Base-Backbone interact. energy: -0.699 local terms energy: -135.154209 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -398.552815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.552815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.756364 (E_RNA) where: Base-Base interactions energy: -269.001 where: short stacking energy: -119.687 Base-Backbone interact. energy: -1.110 local terms energy: -128.644577 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 0.204 (S_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: 324 Temperature: 1.000000 Total energy: -379.908578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.908578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.381063 (E_RNA) where: Base-Base interactions energy: -247.032 where: short stacking energy: -118.095 Base-Backbone interact. energy: 0.310 local terms energy: -133.659196 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.472 (S_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: 324 Temperature: 1.050000 Total energy: -276.148987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.148987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.628860 (E_RNA) where: Base-Base interactions energy: -159.235 where: short stacking energy: -81.569 Base-Backbone interact. energy: -0.140 local terms energy: -117.253754 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.480 (S_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: 324 Temperature: 1.100000 Total energy: -296.616976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.616976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.816102 (E_RNA) where: Base-Base interactions energy: -176.662 where: short stacking energy: -84.559 Base-Backbone interact. energy: 0.476 local terms energy: -120.630591 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.199 (S_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: -256.428080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.428080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.465572 (E_RNA) where: Base-Base interactions energy: -146.018 where: short stacking energy: -63.477 Base-Backbone interact. energy: 0.366 local terms energy: -110.814024 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.037 (S_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: 324 Temperature: 1.200000 Total energy: -253.842052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.842052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.043689 (E_RNA) where: Base-Base interactions energy: -145.787 where: short stacking energy: -63.838 Base-Backbone interact. energy: -1.758 local terms energy: -106.498317 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -242.452739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.452739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.465618 (E_RNA) where: Base-Base interactions energy: -139.979 where: short stacking energy: -60.953 Base-Backbone interact. energy: -0.153 local terms energy: -102.333018 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -222.185255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.185255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.201969 (E_RNA) where: Base-Base interactions energy: -128.923 where: short stacking energy: -53.560 Base-Backbone interact. energy: 2.016 local terms energy: -95.295753 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -220.378268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.378268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.644747 (E_RNA) where: Base-Base interactions energy: -137.945 where: short stacking energy: -75.364 Base-Backbone interact. energy: 0.409 local terms energy: -83.108295 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -342.160614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.160614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.184325 (E_RNA) where: Base-Base interactions energy: -211.184 where: short stacking energy: -90.200 Base-Backbone interact. energy: -0.282 local terms energy: -130.718466 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -386.024255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.024255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.121602 (E_RNA) where: Base-Base interactions energy: -261.501 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.631 local terms energy: -123.989542 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.097 (S_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: 325 Temperature: 1.000000 Total energy: -378.383946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.383946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.476632 (E_RNA) where: Base-Base interactions energy: -243.923 where: short stacking energy: -123.070 Base-Backbone interact. energy: -1.349 local terms energy: -133.204482 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -315.380241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.380241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.549388 (E_RNA) where: Base-Base interactions energy: -203.382 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.351 local terms energy: -111.816019 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -271.900034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.900034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.989725 (E_RNA) where: Base-Base interactions energy: -160.256 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.540 local terms energy: -111.193656 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.090 (S_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: 325 Temperature: 1.150000 Total energy: -265.696552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.696552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.889677 (E_RNA) where: Base-Base interactions energy: -161.984 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.067 local terms energy: -103.838610 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.193 (S_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: 325 Temperature: 1.200000 Total energy: -242.303745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.303745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.412877 (E_RNA) where: Base-Base interactions energy: -143.216 where: short stacking energy: -68.959 Base-Backbone interact. energy: -1.037 local terms energy: -98.159523 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -236.864974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.864974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.953994 (E_RNA) where: Base-Base interactions energy: -136.474 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.624 local terms energy: -99.855822 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -238.822176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.822176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.195887 (E_RNA) where: Base-Base interactions energy: -138.412 where: short stacking energy: -66.802 Base-Backbone interact. energy: -0.893 local terms energy: -99.891498 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -215.823091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.823091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.414747 (E_RNA) where: Base-Base interactions energy: -121.953 where: short stacking energy: -59.552 Base-Backbone interact. energy: -0.950 local terms energy: -93.512241 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -389.617636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.617636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.764047 (E_RNA) where: Base-Base interactions energy: -252.015 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.693 local terms energy: -137.055583 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. 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: -326.874491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.874491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.643910 (E_RNA) where: Base-Base interactions energy: -209.091 where: short stacking energy: -109.522 Base-Backbone interact. energy: -0.184 local terms energy: -118.369547 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.769 (S_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: 326 Temperature: 1.000000 Total energy: -361.420810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.420810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.815399 (E_RNA) where: Base-Base interactions energy: -229.170 where: short stacking energy: -111.324 Base-Backbone interact. energy: -0.223 local terms energy: -132.422644 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -320.887145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.887145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.563023 (E_RNA) where: Base-Base interactions energy: -206.544 where: short stacking energy: -101.840 Base-Backbone interact. energy: -0.880 local terms energy: -114.139673 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -266.945170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.945170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.099572 (E_RNA) where: Base-Base interactions energy: -168.732 where: short stacking energy: -86.167 Base-Backbone interact. energy: -0.187 local terms energy: -98.180693 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.154 (S_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: 326 Temperature: 1.150000 Total energy: -251.778917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.778917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.111835 (E_RNA) where: Base-Base interactions energy: -147.773 where: short stacking energy: -70.536 Base-Backbone interact. energy: -0.344 local terms energy: -103.995411 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -239.629764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.629764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.760902 (E_RNA) where: Base-Base interactions energy: -152.097 where: short stacking energy: -76.074 Base-Backbone interact. energy: -0.097 local terms energy: -87.566811 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -229.511482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.511482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.511482 (E_RNA) where: Base-Base interactions energy: -138.026 where: short stacking energy: -57.792 Base-Backbone interact. energy: -0.901 local terms energy: -90.584270 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -235.144544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.144544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.392991 (E_RNA) where: Base-Base interactions energy: -147.724 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.327 local terms energy: -87.341843 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -220.952870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.952870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.232352 (E_RNA) where: Base-Base interactions energy: -121.317 where: short stacking energy: -63.710 Base-Backbone interact. energy: -0.731 local terms energy: -99.184028 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -393.285483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.285483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.754789 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -127.799 Base-Backbone interact. energy: -1.483 local terms energy: -135.745477 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.469 (S_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: 327 Temperature: 0.950000 Total energy: -374.032611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.032611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.419703 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -122.684 Base-Backbone interact. energy: 0.012 local terms energy: -135.744046 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.387 (S_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: 327 Temperature: 1.000000 Total energy: -317.021388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.021388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.090749 (E_RNA) where: Base-Base interactions energy: -190.514 where: short stacking energy: -84.563 Base-Backbone interact. energy: -1.233 local terms energy: -125.343927 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -319.585641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.585641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.595469 (E_RNA) where: Base-Base interactions energy: -210.242 where: short stacking energy: -97.392 Base-Backbone interact. energy: 0.201 local terms energy: -109.554305 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -291.899166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.899166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.922078 (E_RNA) where: Base-Base interactions energy: -185.148 where: short stacking energy: -93.018 Base-Backbone interact. energy: -0.402 local terms energy: -106.372162 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.023 (S_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: 327 Temperature: 1.150000 Total energy: -246.865099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.865099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.963381 (E_RNA) where: Base-Base interactions energy: -150.274 where: short stacking energy: -73.657 Base-Backbone interact. energy: -0.621 local terms energy: -96.068287 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -244.577180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.577180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.236342 (E_RNA) where: Base-Base interactions energy: -143.608 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.333 local terms energy: -101.295152 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -240.127187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.127187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.769458 (E_RNA) where: Base-Base interactions energy: -133.657 where: short stacking energy: -68.612 Base-Backbone interact. energy: -0.094 local terms energy: -107.018516 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -222.993693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.993693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.730463 (E_RNA) where: Base-Base interactions energy: -120.750 where: short stacking energy: -64.797 Base-Backbone interact. energy: -0.401 local terms energy: -102.579462 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -215.770669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.770669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.952884 (E_RNA) where: Base-Base interactions energy: -125.239 where: short stacking energy: -57.466 Base-Backbone interact. energy: -0.918 local terms energy: -89.796284 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 0.182 (S_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: 328 Temperature: 0.900000 Total energy: -385.460016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.460016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.498456 (E_RNA) where: Base-Base interactions energy: -240.501 where: short stacking energy: -119.277 Base-Backbone interact. energy: -1.016 local terms energy: -143.981889 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -392.052651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.052651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.109341 (E_RNA) where: Base-Base interactions energy: -258.340 where: short stacking energy: -107.202 Base-Backbone interact. energy: -1.823 local terms energy: -131.946532 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -341.229792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.229792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.291951 (E_RNA) where: Base-Base interactions energy: -208.343 where: short stacking energy: -107.707 Base-Backbone interact. energy: -0.282 local terms energy: -132.667142 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.062 (S_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: 328 Temperature: 1.050000 Total energy: -316.941946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.941946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.941946 (E_RNA) where: Base-Base interactions energy: -197.238 where: short stacking energy: -81.839 Base-Backbone interact. energy: -1.055 local terms energy: -118.648309 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -293.826035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.826035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.227192 (E_RNA) where: Base-Base interactions energy: -173.462 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.231 local terms energy: -120.533578 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.401 (S_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: 328 Temperature: 1.150000 Total energy: -259.423624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.423624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.555602 (E_RNA) where: Base-Base interactions energy: -143.411 where: short stacking energy: -66.552 Base-Backbone interact. energy: -0.398 local terms energy: -115.746883 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -258.513951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.513951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.825183 (E_RNA) where: Base-Base interactions energy: -148.177 where: short stacking energy: -73.678 Base-Backbone interact. energy: -0.665 local terms energy: -109.983615 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -230.131788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.131788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.364072 (E_RNA) where: Base-Base interactions energy: -136.738 where: short stacking energy: -56.065 Base-Backbone interact. energy: 0.211 local terms energy: -93.837431 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -238.034245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.034245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.908297 (E_RNA) where: Base-Base interactions energy: -138.365 where: short stacking energy: -75.884 Base-Backbone interact. energy: 0.047 local terms energy: -100.591105 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -224.772651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.772651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.947831 (E_RNA) where: Base-Base interactions energy: -135.055 where: short stacking energy: -57.798 Base-Backbone interact. energy: -0.384 local terms energy: -89.508554 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.175 (S_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: 329 Temperature: 0.900000 Total energy: -359.952956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.952956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.004016 (E_RNA) where: Base-Base interactions energy: -216.748 where: short stacking energy: -110.726 Base-Backbone interact. energy: -0.456 local terms energy: -142.799488 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -394.734173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.734173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.904247 (E_RNA) where: Base-Base interactions energy: -268.338 where: short stacking energy: -116.567 Base-Backbone interact. energy: -0.684 local terms energy: -125.882201 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -340.883181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.883181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.056340 (E_RNA) where: Base-Base interactions energy: -217.605 where: short stacking energy: -103.437 Base-Backbone interact. energy: -1.227 local terms energy: -122.223871 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.173 (S_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: 329 Temperature: 1.050000 Total energy: -315.345063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.345063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.392033 (E_RNA) where: Base-Base interactions energy: -194.084 where: short stacking energy: -96.279 Base-Backbone interact. energy: -0.723 local terms energy: -120.585006 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -296.788236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.788236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.805359 (E_RNA) where: Base-Base interactions energy: -181.918 where: short stacking energy: -83.708 Base-Backbone interact. energy: -0.500 local terms energy: -114.386704 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -268.152560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.152560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.152560 (E_RNA) where: Base-Base interactions energy: -166.415 where: short stacking energy: -78.946 Base-Backbone interact. energy: -0.764 local terms energy: -100.973312 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -27.211 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -242.022110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.022110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.223286 (E_RNA) where: Base-Base interactions energy: -143.243 where: short stacking energy: -68.670 Base-Backbone interact. energy: 0.108 local terms energy: -99.087764 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.201 (S_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: 329 Temperature: 1.250000 Total energy: -244.612962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.612962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.977100 (E_RNA) where: Base-Base interactions energy: -149.857 where: short stacking energy: -80.869 Base-Backbone interact. energy: -0.249 local terms energy: -94.871355 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -247.199729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.199729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.256150 (E_RNA) where: Base-Base interactions energy: -143.989 where: short stacking energy: -56.225 Base-Backbone interact. energy: -0.432 local terms energy: -102.835613 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -217.976392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.976392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.097440 (E_RNA) where: Base-Base interactions energy: -131.416 where: short stacking energy: -57.213 Base-Backbone interact. energy: 0.000 local terms energy: -86.681788 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -407.888985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.888985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.555943 (E_RNA) where: Base-Base interactions energy: -277.950 where: short stacking energy: -120.991 Base-Backbone interact. energy: 0.883 local terms energy: -131.488047 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.667 (S_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: 330 Temperature: 0.950000 Total energy: -348.511095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.511095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.631356 (E_RNA) where: Base-Base interactions energy: -220.342 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.201 local terms energy: -128.088336 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.120 (S_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: 330 Temperature: 1.000000 Total energy: -333.035849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.035849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.119219 (E_RNA) where: Base-Base interactions energy: -220.006 where: short stacking energy: -101.771 Base-Backbone interact. energy: -0.629 local terms energy: -112.484871 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -313.809673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.809673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.835840 (E_RNA) where: Base-Base interactions energy: -195.677 where: short stacking energy: -94.963 Base-Backbone interact. energy: 0.256 local terms energy: -118.415533 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.026 (S_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: 330 Temperature: 1.100000 Total energy: -288.903980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.903980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.932577 (E_RNA) where: Base-Base interactions energy: -168.649 where: short stacking energy: -82.355 Base-Backbone interact. energy: -0.902 local terms energy: -119.381080 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -257.411076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.411076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.734493 (E_RNA) where: Base-Base interactions energy: -159.412 where: short stacking energy: -73.881 Base-Backbone interact. energy: -0.492 local terms energy: -97.830146 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -246.539378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.539378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.610478 (E_RNA) where: Base-Base interactions energy: -152.310 where: short stacking energy: -81.841 Base-Backbone interact. energy: 0.093 local terms energy: -94.394030 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -224.101984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.101984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.438670 (E_RNA) where: Base-Base interactions energy: -132.189 where: short stacking energy: -60.340 Base-Backbone interact. energy: 0.328 local terms energy: -92.577543 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -226.730427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.730427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.906111 (E_RNA) where: Base-Base interactions energy: -135.641 where: short stacking energy: -57.439 Base-Backbone interact. energy: -0.303 local terms energy: -90.962199 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -237.106550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.106550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.539094 (E_RNA) where: Base-Base interactions energy: -148.732 where: short stacking energy: -65.790 Base-Backbone interact. energy: 0.482 local terms energy: -89.289021 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -411.785557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.785557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.887796 (E_RNA) where: Base-Base interactions energy: -282.896 where: short stacking energy: -112.867 Base-Backbone interact. energy: -0.662 local terms energy: -128.330029 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -334.013534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.013534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.191048 (E_RNA) where: Base-Base interactions energy: -209.475 where: short stacking energy: -97.215 Base-Backbone interact. energy: -0.386 local terms energy: -124.329188 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.178 (S_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: 331 Temperature: 1.000000 Total energy: -345.752070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.752070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.766731 (E_RNA) where: Base-Base interactions energy: -215.091 where: short stacking energy: -105.291 Base-Backbone interact. energy: -0.216 local terms energy: -130.458948 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -299.841004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.841004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.927145 (E_RNA) where: Base-Base interactions energy: -179.709 where: short stacking energy: -100.962 Base-Backbone interact. energy: 2.404 local terms energy: -122.621940 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.086 (S_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: 331 Temperature: 1.100000 Total energy: -264.656815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.656815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.070094 (E_RNA) where: Base-Base interactions energy: -148.046 where: short stacking energy: -81.744 Base-Backbone interact. energy: -0.414 local terms energy: -116.610177 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -270.724468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.724468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.767036 (E_RNA) where: Base-Base interactions energy: -164.663 where: short stacking energy: -88.722 Base-Backbone interact. energy: -0.779 local terms energy: -105.325132 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.043 (S_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: 331 Temperature: 1.200000 Total energy: -249.479084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.479084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.768451 (E_RNA) where: Base-Base interactions energy: -156.380 where: short stacking energy: -73.102 Base-Backbone interact. energy: 0.996 local terms energy: -94.384446 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -237.679477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.679477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.909021 (E_RNA) where: Base-Base interactions energy: -142.328 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.643 local terms energy: -94.937641 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -241.149519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.149519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.426611 (E_RNA) where: Base-Base interactions energy: -145.409 where: short stacking energy: -61.917 Base-Backbone interact. energy: -0.527 local terms energy: -95.490695 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -226.782139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.782139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.795763 (E_RNA) where: Base-Base interactions energy: -129.909 where: short stacking energy: -55.662 Base-Backbone interact. energy: -0.265 local terms energy: -96.621495 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -398.086172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.086172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.518805 (E_RNA) where: Base-Base interactions energy: -278.541 where: short stacking energy: -115.531 Base-Backbone interact. energy: -1.083 local terms energy: -118.894772 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -343.588153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.588153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.588153 (E_RNA) where: Base-Base interactions energy: -215.175 where: short stacking energy: -92.866 Base-Backbone interact. energy: -0.551 local terms energy: -127.861565 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -27.415 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: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -316.217441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.217441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.250500 (E_RNA) where: Base-Base interactions energy: -189.002 where: short stacking energy: -104.089 Base-Backbone interact. energy: -0.056 local terms energy: -127.192205 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -310.581901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.581901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.808453 (E_RNA) where: Base-Base interactions energy: -191.566 where: short stacking energy: -102.605 Base-Backbone interact. energy: -0.090 local terms energy: -119.153000 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. 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: -290.291218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.291218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.503705 (E_RNA) where: Base-Base interactions energy: -169.517 where: short stacking energy: -91.290 Base-Backbone interact. energy: 0.297 local terms energy: -121.283678 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.212 (S_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: 332 Temperature: 1.150000 Total energy: -251.364262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.364262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.364262 (E_RNA) where: Base-Base interactions energy: -141.399 where: short stacking energy: -67.486 Base-Backbone interact. energy: -0.097 local terms energy: -109.868290 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -18.207 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -250.723901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.723901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.723901 (E_RNA) where: Base-Base interactions energy: -144.532 where: short stacking energy: -69.687 Base-Backbone interact. energy: -0.366 local terms energy: -105.826610 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -17.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -245.051610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.051610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.067854 (E_RNA) where: Base-Base interactions energy: -142.932 where: short stacking energy: -64.186 Base-Backbone interact. energy: -1.001 local terms energy: -101.135406 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -234.390891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.390891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.689711 (E_RNA) where: Base-Base interactions energy: -133.645 where: short stacking energy: -63.127 Base-Backbone interact. energy: -0.266 local terms energy: -100.778433 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -227.720561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.720561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.775969 (E_RNA) where: Base-Base interactions energy: -138.061 where: short stacking energy: -56.310 Base-Backbone interact. energy: -1.524 local terms energy: -88.190299 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -407.495267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.495267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.528795 (E_RNA) where: Base-Base interactions energy: -275.554 where: short stacking energy: -114.397 Base-Backbone interact. energy: 0.425 local terms energy: -132.400068 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.034 (S_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: 333 Temperature: 0.950000 Total energy: -337.495330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.495330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.552438 (E_RNA) where: Base-Base interactions energy: -213.079 where: short stacking energy: -109.028 Base-Backbone interact. energy: 1.027 local terms energy: -125.500574 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.057 (S_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: 333 Temperature: 1.000000 Total energy: -336.072695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.072695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.198500 (E_RNA) where: Base-Base interactions energy: -210.016 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.250 local terms energy: -125.932150 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. 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: -314.520985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.520985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.055738 (E_RNA) where: Base-Base interactions energy: -183.251 where: short stacking energy: -96.155 Base-Backbone interact. energy: -0.126 local terms energy: -131.678166 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -267.047649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.047649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.919287 (E_RNA) where: Base-Base interactions energy: -161.496 where: short stacking energy: -73.348 Base-Backbone interact. energy: -0.138 local terms energy: -106.285248 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.872 (S_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: -253.964768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.964768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.049218 (E_RNA) where: Base-Base interactions energy: -154.683 where: short stacking energy: -71.176 Base-Backbone interact. energy: -0.075 local terms energy: -99.290964 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. 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: -252.131616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.131616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.458546 (E_RNA) where: Base-Base interactions energy: -151.590 where: short stacking energy: -73.692 Base-Backbone interact. energy: 0.306 local terms energy: -101.173607 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -238.902036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.902036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.347204 (E_RNA) where: Base-Base interactions energy: -150.730 where: short stacking energy: -69.995 Base-Backbone interact. energy: 0.582 local terms energy: -89.198816 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -244.046020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.046020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.161876 (E_RNA) where: Base-Base interactions energy: -147.606 where: short stacking energy: -75.927 Base-Backbone interact. energy: -1.371 local terms energy: -95.184866 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -230.172240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.172240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.298540 (E_RNA) where: Base-Base interactions energy: -136.071 where: short stacking energy: -58.973 Base-Backbone interact. energy: 0.380 local terms energy: -94.607972 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.126 (S_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: 334 Temperature: 0.900000 Total energy: -382.931256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.931256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.051511 (E_RNA) where: Base-Base interactions energy: -254.211 where: short stacking energy: -108.508 Base-Backbone interact. energy: -0.451 local terms energy: -128.388978 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -352.928702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.928702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.205761 (E_RNA) where: Base-Base interactions energy: -217.143 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.369 local terms energy: -135.693279 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.277 (S_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: 334 Temperature: 1.000000 Total energy: -334.106401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.106401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.106401 (E_RNA) where: Base-Base interactions energy: -213.615 where: short stacking energy: -93.135 Base-Backbone interact. energy: -0.600 local terms energy: -119.891168 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -29.267 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: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -285.439149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.439149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.107527 (E_RNA) where: Base-Base interactions energy: -170.926 where: short stacking energy: -92.298 Base-Backbone interact. energy: -0.339 local terms energy: -114.843079 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -263.356111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.356111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.606636 (E_RNA) where: Base-Base interactions energy: -153.702 where: short stacking energy: -74.582 Base-Backbone interact. energy: 0.577 local terms energy: -110.481849 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -268.739513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.739513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.005165 (E_RNA) where: Base-Base interactions energy: -171.330 where: short stacking energy: -86.629 Base-Backbone interact. energy: -0.722 local terms energy: -96.952807 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -238.664754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.664754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.730297 (E_RNA) where: Base-Base interactions energy: -140.706 where: short stacking energy: -66.625 Base-Backbone interact. energy: -1.280 local terms energy: -96.744219 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -6.038 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. 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: -236.324643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.324643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.422713 (E_RNA) where: Base-Base interactions energy: -142.621 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.487 local terms energy: -93.314953 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -230.086068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.086068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.282838 (E_RNA) where: Base-Base interactions energy: -133.856 where: short stacking energy: -59.762 Base-Backbone interact. energy: -0.904 local terms energy: -95.522276 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -209.573427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.573427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.624636 (E_RNA) where: Base-Base interactions energy: -137.072 where: short stacking energy: -53.761 Base-Backbone interact. energy: 0.301 local terms energy: -72.852986 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.051 (S_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: 335 Temperature: 0.900000 Total energy: -397.284390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.284390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.403853 (E_RNA) where: Base-Base interactions energy: -262.059 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.712 local terms energy: -134.632143 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -353.643389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.643389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.816585 (E_RNA) where: Base-Base interactions energy: -217.635 where: short stacking energy: -113.829 Base-Backbone interact. energy: -0.676 local terms energy: -135.506131 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.173 (S_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: 335 Temperature: 1.000000 Total energy: -326.018604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.018604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.172489 (E_RNA) where: Base-Base interactions energy: -208.712 where: short stacking energy: -95.289 Base-Backbone interact. energy: 1.378 local terms energy: -118.838754 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -268.166492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.166492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.289283 (E_RNA) where: Base-Base interactions energy: -149.197 where: short stacking energy: -79.891 Base-Backbone interact. energy: 2.814 local terms energy: -121.905693 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -273.983713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.983713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.043982 (E_RNA) where: Base-Base interactions energy: -163.382 where: short stacking energy: -85.191 Base-Backbone interact. energy: -0.810 local terms energy: -109.851915 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.060 (S_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: 335 Temperature: 1.150000 Total energy: -261.861217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.861217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.867306 (E_RNA) where: Base-Base interactions energy: -146.246 where: short stacking energy: -76.249 Base-Backbone interact. energy: -0.204 local terms energy: -115.417460 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -244.545341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.545341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.821907 (E_RNA) where: Base-Base interactions energy: -140.943 where: short stacking energy: -74.075 Base-Backbone interact. energy: -0.677 local terms energy: -103.201980 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -235.187254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.187254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.229783 (E_RNA) where: Base-Base interactions energy: -136.717 where: short stacking energy: -63.564 Base-Backbone interact. energy: -0.392 local terms energy: -98.120716 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -225.604512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.604512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.626667 (E_RNA) where: Base-Base interactions energy: -133.034 where: short stacking energy: -63.931 Base-Backbone interact. energy: -0.155 local terms energy: -92.438136 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -210.672901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.672901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.047916 (E_RNA) where: Base-Base interactions energy: -122.786 where: short stacking energy: -49.996 Base-Backbone interact. energy: 2.556 local terms energy: -90.817932 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -336.716775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.716775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.237816 (E_RNA) where: Base-Base interactions energy: -213.904 where: short stacking energy: -111.023 Base-Backbone interact. energy: -0.411 local terms energy: -122.923011 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -385.888764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.888764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.189154 (E_RNA) where: Base-Base interactions energy: -258.641 where: short stacking energy: -115.546 Base-Backbone interact. energy: 0.595 local terms energy: -128.142496 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.300 (S_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: 336 Temperature: 1.000000 Total energy: -325.186234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.186234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.261226 (E_RNA) where: Base-Base interactions energy: -200.411 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.142 local terms energy: -124.708009 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -282.111556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.111556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.375352 (E_RNA) where: Base-Base interactions energy: -169.285 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.198 local terms energy: -112.892509 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.264 (S_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: 336 Temperature: 1.100000 Total energy: -270.737739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.737739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.790772 (E_RNA) where: Base-Base interactions energy: -143.811 where: short stacking energy: -76.447 Base-Backbone interact. energy: -1.491 local terms energy: -125.488646 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.053 (S_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: -270.878092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.878092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.021226 (E_RNA) where: Base-Base interactions energy: -159.397 where: short stacking energy: -68.443 Base-Backbone interact. energy: 0.490 local terms energy: -112.114628 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -259.507318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.507318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.519037 (E_RNA) where: Base-Base interactions energy: -156.300 where: short stacking energy: -72.694 Base-Backbone interact. energy: -1.530 local terms energy: -101.688631 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -233.657429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.657429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.062144 (E_RNA) where: Base-Base interactions energy: -129.672 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.589 local terms energy: -103.801466 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -12.109 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -238.521437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.521437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.516110 (E_RNA) where: Base-Base interactions energy: -145.577 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.544 local terms energy: -93.394908 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -219.612292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.612292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.330445 (E_RNA) where: Base-Base interactions energy: -134.222 where: short stacking energy: -71.085 Base-Backbone interact. energy: -0.241 local terms energy: -85.867289 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -354.106608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.106608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.106608 (E_RNA) where: Base-Base interactions energy: -223.890 where: short stacking energy: -122.652 Base-Backbone interact. energy: -0.426 local terms energy: -129.790298 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -38.790 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: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -389.857586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.857586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.945281 (E_RNA) where: Base-Base interactions energy: -268.156 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.805 local terms energy: -120.984260 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.088 (S_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: 337 Temperature: 1.000000 Total energy: -324.245249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.245249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.630336 (E_RNA) where: Base-Base interactions energy: -198.975 where: short stacking energy: -87.479 Base-Backbone interact. energy: -0.225 local terms energy: -125.430232 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -290.363759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.363759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.667700 (E_RNA) where: Base-Base interactions energy: -170.631 where: short stacking energy: -87.578 Base-Backbone interact. energy: 0.059 local terms energy: -120.096518 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.304 (S_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: 337 Temperature: 1.100000 Total energy: -280.244528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.244528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.316362 (E_RNA) where: Base-Base interactions energy: -160.762 where: short stacking energy: -79.565 Base-Backbone interact. energy: -0.464 local terms energy: -119.090208 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -261.054626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.054626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.198860 (E_RNA) where: Base-Base interactions energy: -159.127 where: short stacking energy: -78.648 Base-Backbone interact. energy: 0.390 local terms energy: -102.461117 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.144 (S_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: 337 Temperature: 1.200000 Total energy: -241.056482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.056482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.305366 (E_RNA) where: Base-Base interactions energy: -153.754 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.255 local terms energy: -87.296670 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -228.430218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.430218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.689246 (E_RNA) where: Base-Base interactions energy: -138.013 where: short stacking energy: -67.189 Base-Backbone interact. energy: -0.968 local terms energy: -89.707619 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -227.820446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.820446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.154698 (E_RNA) where: Base-Base interactions energy: -122.422 where: short stacking energy: -58.132 Base-Backbone interact. energy: -0.509 local terms energy: -105.223822 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -209.433434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.433434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.843687 (E_RNA) where: Base-Base interactions energy: -113.472 where: short stacking energy: -48.358 Base-Backbone interact. energy: -0.758 local terms energy: -95.613537 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.410 (S_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: 338 Temperature: 0.900000 Total energy: -405.450898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.450898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.554125 (E_RNA) where: Base-Base interactions energy: -264.721 where: short stacking energy: -115.878 Base-Backbone interact. energy: -0.102 local terms energy: -140.730581 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -349.729120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.729120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.044256 (E_RNA) where: Base-Base interactions energy: -204.428 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.144 local terms energy: -145.472665 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.315 (S_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: 338 Temperature: 1.000000 Total energy: -331.370004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.370004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.630536 (E_RNA) where: Base-Base interactions energy: -219.007 where: short stacking energy: -94.535 Base-Backbone interact. energy: 0.520 local terms energy: -113.144034 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -289.089500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.089500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.641534 (E_RNA) where: Base-Base interactions energy: -173.992 where: short stacking energy: -98.364 Base-Backbone interact. energy: -1.212 local terms energy: -114.437888 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.552 (S_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: 338 Temperature: 1.100000 Total energy: -258.568463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.568463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.829839 (E_RNA) where: Base-Base interactions energy: -144.719 where: short stacking energy: -65.171 Base-Backbone interact. energy: -1.017 local terms energy: -113.094259 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.261 (S_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: 338 Temperature: 1.150000 Total energy: -266.583729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.583729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.628329 (E_RNA) where: Base-Base interactions energy: -162.038 where: short stacking energy: -86.099 Base-Backbone interact. energy: -0.071 local terms energy: -104.519122 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.045 (S_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: 338 Temperature: 1.200000 Total energy: -244.348242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.348242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.490693 (E_RNA) where: Base-Base interactions energy: -134.586 where: short stacking energy: -60.547 Base-Backbone interact. energy: -0.189 local terms energy: -109.716117 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -225.689739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.689739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.741040 (E_RNA) where: Base-Base interactions energy: -140.277 where: short stacking energy: -56.097 Base-Backbone interact. energy: 0.306 local terms energy: -85.770066 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -234.288973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.288973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.457630 (E_RNA) where: Base-Base interactions energy: -128.589 where: short stacking energy: -61.423 Base-Backbone interact. energy: -0.598 local terms energy: -105.270605 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -214.230693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.230693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.299278 (E_RNA) where: Base-Base interactions energy: -133.334 where: short stacking energy: -53.165 Base-Backbone interact. energy: 0.271 local terms energy: -81.236124 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.069 (S_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: 339 Temperature: 0.900000 Total energy: -406.066723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.066723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.506936 (E_RNA) where: Base-Base interactions energy: -275.393 where: short stacking energy: -121.270 Base-Backbone interact. energy: 0.850 local terms energy: -131.964643 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -369.904985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.904985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.203935 (E_RNA) where: Base-Base interactions energy: -226.783 where: short stacking energy: -119.831 Base-Backbone interact. energy: -0.184 local terms energy: -143.237186 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.299 (S_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: 339 Temperature: 1.000000 Total energy: -330.270364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.270364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.305289 (E_RNA) where: Base-Base interactions energy: -221.308 where: short stacking energy: -93.696 Base-Backbone interact. energy: -1.868 local terms energy: -107.128550 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -287.503090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.503090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.905750 (E_RNA) where: Base-Base interactions energy: -163.407 where: short stacking energy: -92.189 Base-Backbone interact. energy: -0.379 local terms energy: -124.120310 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.403 (S_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: 339 Temperature: 1.100000 Total energy: -268.492532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.492532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.690148 (E_RNA) where: Base-Base interactions energy: -154.160 where: short stacking energy: -81.975 Base-Backbone interact. energy: -0.179 local terms energy: -114.350532 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.198 (S_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: 339 Temperature: 1.150000 Total energy: -257.947563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.947563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.061361 (E_RNA) where: Base-Base interactions energy: -157.703 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.303 local terms energy: -100.054578 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.114 (S_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: 339 Temperature: 1.200000 Total energy: -236.887339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.887339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.280910 (E_RNA) where: Base-Base interactions energy: -139.632 where: short stacking energy: -69.496 Base-Backbone interact. energy: 1.199 local terms energy: -98.848489 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.394 (S_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: 339 Temperature: 1.250000 Total energy: -265.441079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.441079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.565853 (E_RNA) where: Base-Base interactions energy: -156.834 where: short stacking energy: -78.865 Base-Backbone interact. energy: -0.515 local terms energy: -108.217108 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -234.193791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.193791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.240222 (E_RNA) where: Base-Base interactions energy: -141.586 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.126 local terms energy: -92.527773 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -218.306983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.306983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.517764 (E_RNA) where: Base-Base interactions energy: -135.057 where: short stacking energy: -56.064 Base-Backbone interact. energy: -2.962 local terms energy: -80.499557 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.211 (S_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: 340 Temperature: 0.900000 Total energy: -402.025891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.025891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.088580 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -118.211 Base-Backbone interact. energy: -0.817 local terms energy: -131.491903 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -333.315624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.315624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.440607 (E_RNA) where: Base-Base interactions energy: -197.917 where: short stacking energy: -121.787 Base-Backbone interact. energy: 1.483 local terms energy: -137.007167 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -317.326464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.326464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.611536 (E_RNA) where: Base-Base interactions energy: -176.317 where: short stacking energy: -110.303 Base-Backbone interact. energy: -1.360 local terms energy: -139.934004 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -321.936010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.936010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.085317 (E_RNA) where: Base-Base interactions energy: -202.863 where: short stacking energy: -86.284 Base-Backbone interact. energy: -1.654 local terms energy: -117.568245 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.149 (S_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: 340 Temperature: 1.100000 Total energy: -268.010602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.010602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.062975 (E_RNA) where: Base-Base interactions energy: -149.651 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.563 local terms energy: -117.849079 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.052 (S_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: 340 Temperature: 1.150000 Total energy: -256.742285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.742285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.184442 (E_RNA) where: Base-Base interactions energy: -158.512 where: short stacking energy: -76.872 Base-Backbone interact. energy: -0.337 local terms energy: -98.335396 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -260.303245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.303245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.645344 (E_RNA) where: Base-Base interactions energy: -149.764 where: short stacking energy: -82.963 Base-Backbone interact. energy: -0.085 local terms energy: -110.796541 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -244.217816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.217816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.330981 (E_RNA) where: Base-Base interactions energy: -143.676 where: short stacking energy: -75.254 Base-Backbone interact. energy: -0.616 local terms energy: -100.039447 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -229.699093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.699093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.781332 (E_RNA) where: Base-Base interactions energy: -129.587 where: short stacking energy: -59.087 Base-Backbone interact. energy: -0.172 local terms energy: -100.021755 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -222.536528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.536528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.793897 (E_RNA) where: Base-Base interactions energy: -127.063 where: short stacking energy: -60.192 Base-Backbone interact. energy: -0.407 local terms energy: -95.323829 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.257 (S_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: 341 Temperature: 0.900000 Total energy: -396.489207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.489207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.824249 (E_RNA) where: Base-Base interactions energy: -269.321 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.669 local terms energy: -126.834930 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -327.823320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.823320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.188150 (E_RNA) where: Base-Base interactions energy: -197.405 where: short stacking energy: -95.818 Base-Backbone interact. energy: -0.177 local terms energy: -130.606412 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -328.516426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.516426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.597217 (E_RNA) where: Base-Base interactions energy: -198.147 where: short stacking energy: -101.977 Base-Backbone interact. energy: -0.075 local terms energy: -130.375448 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -312.534253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.534253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.588736 (E_RNA) where: Base-Base interactions energy: -199.891 where: short stacking energy: -86.835 Base-Backbone interact. energy: -0.563 local terms energy: -112.134384 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.054 (S_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: -255.834378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.834378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.265192 (E_RNA) where: Base-Base interactions energy: -144.649 where: short stacking energy: -76.262 Base-Backbone interact. energy: -0.403 local terms energy: -111.213442 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.431 (S_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: 341 Temperature: 1.150000 Total energy: -251.343119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.343119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.637406 (E_RNA) where: Base-Base interactions energy: -145.802 where: short stacking energy: -73.150 Base-Backbone interact. energy: 1.321 local terms energy: -107.157040 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -246.678079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.678079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.736877 (E_RNA) where: Base-Base interactions energy: -141.046 where: short stacking energy: -74.010 Base-Backbone interact. energy: -0.073 local terms energy: -105.618539 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -242.262701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.262701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.041968 (E_RNA) where: Base-Base interactions energy: -136.720 where: short stacking energy: -62.160 Base-Backbone interact. energy: -0.797 local terms energy: -105.525290 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.779 (S_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: -226.899739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.899739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.134140 (E_RNA) where: Base-Base interactions energy: -145.898 where: short stacking energy: -64.888 Base-Backbone interact. energy: -0.233 local terms energy: -81.002768 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -237.904743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.904743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.253622 (E_RNA) where: Base-Base interactions energy: -141.579 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.295 local terms energy: -96.379684 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -379.597135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.597135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.667416 (E_RNA) where: Base-Base interactions energy: -246.072 where: short stacking energy: -113.033 Base-Backbone interact. energy: -0.480 local terms energy: -133.116130 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -327.250166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.250166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.618410 (E_RNA) where: Base-Base interactions energy: -196.540 where: short stacking energy: -95.297 Base-Backbone interact. energy: -0.186 local terms energy: -130.891866 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.368 (S_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: 342 Temperature: 1.000000 Total energy: -325.938582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.938582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.980352 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -90.936 Base-Backbone interact. energy: -1.041 local terms energy: -118.379487 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -318.545713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.545713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.128939 (E_RNA) where: Base-Base interactions energy: -190.520 where: short stacking energy: -103.732 Base-Backbone interact. energy: -0.205 local terms energy: -128.404201 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.583 (S_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: 342 Temperature: 1.100000 Total energy: -267.763867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.763867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.351897 (E_RNA) where: Base-Base interactions energy: -154.671 where: short stacking energy: -69.599 Base-Backbone interact. energy: -1.415 local terms energy: -112.265832 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.588 (S_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: -258.039206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.039206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.442537 (E_RNA) where: Base-Base interactions energy: -154.509 where: short stacking energy: -67.709 Base-Backbone interact. energy: 1.753 local terms energy: -105.685741 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -247.746959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.746959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.944385 (E_RNA) where: Base-Base interactions energy: -146.614 where: short stacking energy: -67.525 Base-Backbone interact. energy: 2.150 local terms energy: -103.479730 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -240.163308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.163308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.264997 (E_RNA) where: Base-Base interactions energy: -146.597 where: short stacking energy: -68.487 Base-Backbone interact. energy: -0.384 local terms energy: -93.283916 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -235.918929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.918929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.176781 (E_RNA) where: Base-Base interactions energy: -140.025 where: short stacking energy: -68.009 Base-Backbone interact. energy: 1.992 local terms energy: -98.142928 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.258 (S_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: 342 Temperature: 1.350000 Total energy: -214.194289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.194289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.345092 (E_RNA) where: Base-Base interactions energy: -120.912 where: short stacking energy: -51.737 Base-Backbone interact. energy: 0.180 local terms energy: -93.613702 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -402.973918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.973918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.013964 (E_RNA) where: Base-Base interactions energy: -271.842 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.663 local terms energy: -130.507976 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -334.556200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.556200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.279813 (E_RNA) where: Base-Base interactions energy: -198.034 where: short stacking energy: -103.413 Base-Backbone interact. energy: -0.118 local terms energy: -137.127832 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.724 (S_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: -324.911736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.911736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.951238 (E_RNA) where: Base-Base interactions energy: -203.921 where: short stacking energy: -96.009 Base-Backbone interact. energy: -0.308 local terms energy: -120.722328 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.040 (S_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: 343 Temperature: 1.050000 Total energy: -280.928295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.928295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.112093 (E_RNA) where: Base-Base interactions energy: -160.754 where: short stacking energy: -86.413 Base-Backbone interact. energy: -0.152 local terms energy: -120.206282 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.184 (S_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: 343 Temperature: 1.100000 Total energy: -320.636468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.636468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.326681 (E_RNA) where: Base-Base interactions energy: -197.966 where: short stacking energy: -100.685 Base-Backbone interact. energy: -0.486 local terms energy: -122.874537 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.690 (S_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: 343 Temperature: 1.150000 Total energy: -249.095093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.095093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.246674 (E_RNA) where: Base-Base interactions energy: -153.992 where: short stacking energy: -80.107 Base-Backbone interact. energy: 0.287 local terms energy: -95.541485 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -248.289474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.289474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.429083 (E_RNA) where: Base-Base interactions energy: -143.098 where: short stacking energy: -74.216 Base-Backbone interact. energy: -0.064 local terms energy: -105.267072 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -242.611159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.611159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.753722 (E_RNA) where: Base-Base interactions energy: -147.052 where: short stacking energy: -74.507 Base-Backbone interact. energy: -0.356 local terms energy: -95.345813 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -228.418182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.418182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.463555 (E_RNA) where: Base-Base interactions energy: -134.640 where: short stacking energy: -61.107 Base-Backbone interact. energy: -0.518 local terms energy: -93.305168 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.045 (S_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: 343 Temperature: 1.350000 Total energy: -222.197834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.529615 (E_RNA) where: Base-Base interactions energy: -128.954 where: short stacking energy: -55.932 Base-Backbone interact. energy: -0.245 local terms energy: -93.330777 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.332 (S_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: 344 Temperature: 0.900000 Total energy: -400.879961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.879961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.480009 (E_RNA) where: Base-Base interactions energy: -263.342 where: short stacking energy: -115.453 Base-Backbone interact. energy: -1.008 local terms energy: -137.129853 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -334.906415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.906415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.941042 (E_RNA) where: Base-Base interactions energy: -199.255 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.105 local terms energy: -135.581192 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 0.035 (S_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: -320.865707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.865707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.960670 (E_RNA) where: Base-Base interactions energy: -199.008 where: short stacking energy: -87.074 Base-Backbone interact. energy: -0.586 local terms energy: -121.366419 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.095 (S_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: 344 Temperature: 1.050000 Total energy: -281.339920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.339920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.748767 (E_RNA) where: Base-Base interactions energy: -164.557 where: short stacking energy: -86.492 Base-Backbone interact. energy: -1.498 local terms energy: -115.693254 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -321.219101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.219101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.462898 (E_RNA) where: Base-Base interactions energy: -192.311 where: short stacking energy: -102.446 Base-Backbone interact. energy: -0.122 local terms energy: -129.029604 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.244 (S_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: 344 Temperature: 1.150000 Total energy: -264.338069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.338069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.551155 (E_RNA) where: Base-Base interactions energy: -144.648 where: short stacking energy: -81.829 Base-Backbone interact. energy: -0.253 local terms energy: -119.650220 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -250.347491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.347491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.387723 (E_RNA) where: Base-Base interactions energy: -144.148 where: short stacking energy: -75.370 Base-Backbone interact. energy: 1.941 local terms energy: -108.181384 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -239.709108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.709108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.883911 (E_RNA) where: Base-Base interactions energy: -139.021 where: short stacking energy: -75.020 Base-Backbone interact. energy: -0.696 local terms energy: -100.167392 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 0.175 (S_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: 344 Temperature: 1.300000 Total energy: -220.189823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.189823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.827944 (E_RNA) where: Base-Base interactions energy: -124.521 where: short stacking energy: -53.937 Base-Backbone interact. energy: -0.998 local terms energy: -95.308576 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -224.803187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.803187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.827162 (E_RNA) where: Base-Base interactions energy: -120.733 where: short stacking energy: -56.018 Base-Backbone interact. energy: -0.112 local terms energy: -103.982119 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.024 (S_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: 345 Temperature: 0.900000 Total energy: -405.930720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.930720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.040714 (E_RNA) where: Base-Base interactions energy: -273.458 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.005 local terms energy: -132.578217 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. 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: -352.216509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.216509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.405934 (E_RNA) where: Base-Base interactions energy: -238.726 where: short stacking energy: -105.126 Base-Backbone interact. energy: -1.188 local terms energy: -112.492621 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -318.066250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.066250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.066250 (E_RNA) where: Base-Base interactions energy: -197.028 where: short stacking energy: -92.121 Base-Backbone interact. energy: 0.702 local terms energy: -121.740527 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -24.047 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -313.048651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.048651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.444374 (E_RNA) where: Base-Base interactions energy: -189.655 where: short stacking energy: -91.731 Base-Backbone interact. energy: 0.254 local terms energy: -124.043182 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.396 (S_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: 345 Temperature: 1.100000 Total energy: -268.239664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.239664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.413838 (E_RNA) where: Base-Base interactions energy: -152.964 where: short stacking energy: -79.474 Base-Backbone interact. energy: -0.981 local terms energy: -114.468383 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.174 (S_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: -260.273665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.273665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.525554 (E_RNA) where: Base-Base interactions energy: -143.055 where: short stacking energy: -74.306 Base-Backbone interact. energy: -0.084 local terms energy: -117.387304 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.252 (S_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: 345 Temperature: 1.200000 Total energy: -250.429246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.429246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.520255 (E_RNA) where: Base-Base interactions energy: -138.132 where: short stacking energy: -66.615 Base-Backbone interact. energy: -0.347 local terms energy: -112.041481 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -233.724793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.724793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.764786 (E_RNA) where: Base-Base interactions energy: -131.939 where: short stacking energy: -59.391 Base-Backbone interact. energy: -0.389 local terms energy: -101.436909 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -238.232436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.232436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.838047 (E_RNA) where: Base-Base interactions energy: -142.163 where: short stacking energy: -59.723 Base-Backbone interact. energy: -0.525 local terms energy: -96.149388 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -207.053386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.053386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.487003 (E_RNA) where: Base-Base interactions energy: -112.457 where: short stacking energy: -55.036 Base-Backbone interact. energy: -0.297 local terms energy: -94.733012 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.434 (S_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: 346 Temperature: 0.900000 Total energy: -409.763698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.763698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.803357 (E_RNA) where: Base-Base interactions energy: -273.798 where: short stacking energy: -125.301 Base-Backbone interact. energy: -0.018 local terms energy: -135.987656 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. 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: -337.580902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.580902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.620433 (E_RNA) where: Base-Base interactions energy: -211.486 where: short stacking energy: -96.563 Base-Backbone interact. energy: -0.505 local terms energy: -125.628770 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -343.090244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.090244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.119647 (E_RNA) where: Base-Base interactions energy: -216.143 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.975 local terms energy: -126.001461 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -287.180843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.180843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.329568 (E_RNA) where: Base-Base interactions energy: -177.446 where: short stacking energy: -87.941 Base-Backbone interact. energy: -1.051 local terms energy: -108.831884 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.149 (S_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: -258.778296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.778296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.811076 (E_RNA) where: Base-Base interactions energy: -152.589 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.635 local terms energy: -105.587593 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.033 (S_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: 346 Temperature: 1.150000 Total energy: -254.199593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.199593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.624628 (E_RNA) where: Base-Base interactions energy: -139.583 where: short stacking energy: -69.958 Base-Backbone interact. energy: -1.553 local terms energy: -113.488637 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -240.381815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.381815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.427645 (E_RNA) where: Base-Base interactions energy: -138.950 where: short stacking energy: -67.240 Base-Backbone interact. energy: -0.975 local terms energy: -100.502122 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -236.521719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.521719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.582089 (E_RNA) where: Base-Base interactions energy: -147.282 where: short stacking energy: -67.488 Base-Backbone interact. energy: -1.185 local terms energy: -88.115090 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -240.302458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.302458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.322829 (E_RNA) where: Base-Base interactions energy: -138.904 where: short stacking energy: -66.630 Base-Backbone interact. energy: -1.154 local terms energy: -100.265053 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -220.317555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.317555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.698885 (E_RNA) where: Base-Base interactions energy: -126.640 where: short stacking energy: -47.866 Base-Backbone interact. energy: -0.158 local terms energy: -93.900969 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.381 (S_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: 347 Temperature: 0.900000 Total energy: -399.721186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.721186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.758713 (E_RNA) where: Base-Base interactions energy: -263.366 where: short stacking energy: -111.904 Base-Backbone interact. energy: -1.008 local terms energy: -135.384226 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. 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: -334.345050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.345050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.388217 (E_RNA) where: Base-Base interactions energy: -212.976 where: short stacking energy: -100.279 Base-Backbone interact. energy: -0.214 local terms energy: -121.197660 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -295.754699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.754699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.050013 (E_RNA) where: Base-Base interactions energy: -181.005 where: short stacking energy: -82.593 Base-Backbone interact. energy: -0.577 local terms energy: -114.468529 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -273.749816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.749816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.901141 (E_RNA) where: Base-Base interactions energy: -155.562 where: short stacking energy: -85.389 Base-Backbone interact. energy: -0.553 local terms energy: -117.785770 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -270.917438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.917438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.201649 (E_RNA) where: Base-Base interactions energy: -169.774 where: short stacking energy: -79.933 Base-Backbone interact. energy: 0.213 local terms energy: -101.640185 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -251.926568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.926568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.089158 (E_RNA) where: Base-Base interactions energy: -143.393 where: short stacking energy: -69.941 Base-Backbone interact. energy: -0.069 local terms energy: -108.627040 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -251.256503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.256503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.693327 (E_RNA) where: Base-Base interactions energy: -143.625 where: short stacking energy: -69.952 Base-Backbone interact. energy: 2.529 local terms energy: -110.596956 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -234.562580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.562580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.641482 (E_RNA) where: Base-Base interactions energy: -142.093 where: short stacking energy: -70.779 Base-Backbone interact. energy: 0.439 local terms energy: -92.987968 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -219.097820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.097820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.309920 (E_RNA) where: Base-Base interactions energy: -118.967 where: short stacking energy: -53.534 Base-Backbone interact. energy: -0.017 local terms energy: -100.325964 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -215.600356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.600356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.873355 (E_RNA) where: Base-Base interactions energy: -130.168 where: short stacking energy: -56.440 Base-Backbone interact. energy: -0.599 local terms energy: -85.106069 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.273 (S_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: 348 Temperature: 0.900000 Total energy: -394.711961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.711961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.815831 (E_RNA) where: Base-Base interactions energy: -266.658 where: short stacking energy: -113.979 Base-Backbone interact. energy: -1.078 local terms energy: -127.080020 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. 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: -355.649775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.649775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.655999 (E_RNA) where: Base-Base interactions energy: -231.045 where: short stacking energy: -112.903 Base-Backbone interact. energy: 0.635 local terms energy: -125.245837 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -309.823685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.823685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.999552 (E_RNA) where: Base-Base interactions energy: -191.859 where: short stacking energy: -93.639 Base-Backbone interact. energy: 2.047 local terms energy: -120.187162 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -291.157202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.157202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.190611 (E_RNA) where: Base-Base interactions energy: -167.565 where: short stacking energy: -82.970 Base-Backbone interact. energy: -1.171 local terms energy: -122.454530 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. 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: -267.207719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.207719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.349404 (E_RNA) where: Base-Base interactions energy: -157.189 where: short stacking energy: -70.240 Base-Backbone interact. energy: -0.253 local terms energy: -109.907579 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -252.411446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.411446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.161841 (E_RNA) where: Base-Base interactions energy: -149.926 where: short stacking energy: -83.388 Base-Backbone interact. energy: -0.173 local terms energy: -103.062509 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -246.455214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.455214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.698908 (E_RNA) where: Base-Base interactions energy: -144.493 where: short stacking energy: -66.963 Base-Backbone interact. energy: -0.161 local terms energy: -102.045016 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -236.205764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.205764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.290612 (E_RNA) where: Base-Base interactions energy: -126.985 where: short stacking energy: -63.810 Base-Backbone interact. energy: 0.009 local terms energy: -109.314635 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -239.003460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.003460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.231152 (E_RNA) where: Base-Base interactions energy: -142.402 where: short stacking energy: -72.121 Base-Backbone interact. energy: -0.084 local terms energy: -96.744746 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -233.129372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.129372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.217669 (E_RNA) where: Base-Base interactions energy: -141.843 where: short stacking energy: -70.867 Base-Backbone interact. energy: 1.243 local terms energy: -92.618281 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.088 (S_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: 349 Temperature: 0.900000 Total energy: -407.826018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.826018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.984467 (E_RNA) where: Base-Base interactions energy: -277.851 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.515 local terms energy: -129.618283 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. 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: -338.468666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.468666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.470280 (E_RNA) where: Base-Base interactions energy: -221.378 where: short stacking energy: -99.570 Base-Backbone interact. energy: 0.217 local terms energy: -117.309948 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -278.945160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.945160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.001515 (E_RNA) where: Base-Base interactions energy: -163.828 where: short stacking energy: -93.702 Base-Backbone interact. energy: 1.316 local terms energy: -116.489650 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -297.940530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.940530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.940530 (E_RNA) where: Base-Base interactions energy: -173.307 where: short stacking energy: -93.077 Base-Backbone interact. energy: -1.018 local terms energy: -123.615689 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -286.413669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.413669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.535428 (E_RNA) where: Base-Base interactions energy: -166.895 where: short stacking energy: -88.845 Base-Backbone interact. energy: -0.172 local terms energy: -119.468174 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -267.588017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.588017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.740712 (E_RNA) where: Base-Base interactions energy: -147.518 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.169 local terms energy: -120.052926 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -237.610566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.610566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.873756 (E_RNA) where: Base-Base interactions energy: -143.792 where: short stacking energy: -70.604 Base-Backbone interact. energy: -0.134 local terms energy: -93.947555 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -250.721121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.721121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.733617 (E_RNA) where: Base-Base interactions energy: -149.315 where: short stacking energy: -66.120 Base-Backbone interact. energy: -0.511 local terms energy: -100.908175 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -232.513706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.513706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.105849 (E_RNA) where: Base-Base interactions energy: -149.784 where: short stacking energy: -66.232 Base-Backbone interact. energy: 0.256 local terms energy: -83.578353 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: 1.101 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -228.480528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.480528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.968425 (E_RNA) where: Base-Base interactions energy: -128.929 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.794 local terms energy: -99.245630 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.488 (S_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: 350 Temperature: 0.900000 Total energy: -416.123069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.123069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.231789 (E_RNA) where: Base-Base interactions energy: -280.746 where: short stacking energy: -117.285 Base-Backbone interact. energy: -1.156 local terms energy: -134.329496 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -329.883872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.883872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.053410 (E_RNA) where: Base-Base interactions energy: -217.408 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.089 local terms energy: -112.556043 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -328.359490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.359490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.533087 (E_RNA) where: Base-Base interactions energy: -198.779 where: short stacking energy: -106.172 Base-Backbone interact. energy: -0.583 local terms energy: -129.170842 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -282.264509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.264509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.325302 (E_RNA) where: Base-Base interactions energy: -174.532 where: short stacking energy: -92.491 Base-Backbone interact. energy: -1.645 local terms energy: -106.147777 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.061 (S_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: 350 Temperature: 1.100000 Total energy: -268.181419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.181419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.646307 (E_RNA) where: Base-Base interactions energy: -151.970 where: short stacking energy: -87.910 Base-Backbone interact. energy: -0.055 local terms energy: -116.620675 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -251.097989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.097989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.186231 (E_RNA) where: Base-Base interactions energy: -152.411 where: short stacking energy: -68.716 Base-Backbone interact. energy: 0.023 local terms energy: -98.798161 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -248.812943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.812943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.846770 (E_RNA) where: Base-Base interactions energy: -145.395 where: short stacking energy: -76.869 Base-Backbone interact. energy: -0.766 local terms energy: -102.686126 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.034 (S_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: 350 Temperature: 1.250000 Total energy: -224.284229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.284229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.633118 (E_RNA) where: Base-Base interactions energy: -136.807 where: short stacking energy: -76.019 Base-Backbone interact. energy: -0.166 local terms energy: -87.659984 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -237.294680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.294680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.440862 (E_RNA) where: Base-Base interactions energy: -138.413 where: short stacking energy: -56.801 Base-Backbone interact. energy: -1.219 local terms energy: -97.809406 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -211.661538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.661538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.682987 (E_RNA) where: Base-Base interactions energy: -124.445 where: short stacking energy: -50.009 Base-Backbone interact. energy: -1.077 local terms energy: -86.160709 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.021 (S_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: 351 Temperature: 0.900000 Total energy: -408.026128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.026128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.507432 (E_RNA) where: Base-Base interactions energy: -275.616 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.203 local terms energy: -132.688386 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -340.804141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.804141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.837054 (E_RNA) where: Base-Base interactions energy: -210.039 where: short stacking energy: -94.305 Base-Backbone interact. energy: -1.370 local terms energy: -129.428968 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.033 (S_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: 351 Temperature: 1.000000 Total energy: -335.349411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.349411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.474962 (E_RNA) where: Base-Base interactions energy: -218.351 where: short stacking energy: -106.058 Base-Backbone interact. energy: -0.048 local terms energy: -117.076060 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.126 (S_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: 351 Temperature: 1.050000 Total energy: -282.551012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.551012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.701196 (E_RNA) where: Base-Base interactions energy: -162.111 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.139 local terms energy: -120.451250 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.150 (S_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: 351 Temperature: 1.100000 Total energy: -262.283731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.283731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.539060 (E_RNA) where: Base-Base interactions energy: -145.526 where: short stacking energy: -76.567 Base-Backbone interact. energy: -0.763 local terms energy: -116.249605 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -245.230681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.230681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.252564 (E_RNA) where: Base-Base interactions energy: -138.041 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.390 local terms energy: -106.821248 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -252.055766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.055766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.238722 (E_RNA) where: Base-Base interactions energy: -145.922 where: short stacking energy: -80.751 Base-Backbone interact. energy: -0.996 local terms energy: -105.320914 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -229.129834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.129834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.304324 (E_RNA) where: Base-Base interactions energy: -142.135 where: short stacking energy: -67.544 Base-Backbone interact. energy: -0.294 local terms energy: -86.875348 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -225.331213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.331213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.344944 (E_RNA) where: Base-Base interactions energy: -145.885 where: short stacking energy: -63.531 Base-Backbone interact. energy: -0.285 local terms energy: -79.174779 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -220.126153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.126153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.246433 (E_RNA) where: Base-Base interactions energy: -119.457 where: short stacking energy: -53.496 Base-Backbone interact. energy: -0.208 local terms energy: -100.581344 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.120 (S_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: 352 Temperature: 0.900000 Total energy: -399.112910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.112910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.538576 (E_RNA) where: Base-Base interactions energy: -275.051 where: short stacking energy: -108.419 Base-Backbone interact. energy: -0.970 local terms energy: -123.517998 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -352.012481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.012481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.204808 (E_RNA) where: Base-Base interactions energy: -224.593 where: short stacking energy: -105.976 Base-Backbone interact. energy: -1.340 local terms energy: -126.271987 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.192 (S_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: 352 Temperature: 1.000000 Total energy: -341.759227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.759227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.059990 (E_RNA) where: Base-Base interactions energy: -219.549 where: short stacking energy: -92.359 Base-Backbone interact. energy: -0.251 local terms energy: -122.260592 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.301 (S_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: 352 Temperature: 1.050000 Total energy: -272.511744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.511744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.356241 (E_RNA) where: Base-Base interactions energy: -152.206 where: short stacking energy: -88.831 Base-Backbone interact. energy: -0.040 local terms energy: -121.110134 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -271.365909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.365909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.398932 (E_RNA) where: Base-Base interactions energy: -154.066 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.264 local terms energy: -117.069320 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -253.364160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.364160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.796978 (E_RNA) where: Base-Base interactions energy: -151.079 where: short stacking energy: -81.997 Base-Backbone interact. energy: -0.167 local terms energy: -102.551798 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -251.738106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.738106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.916108 (E_RNA) where: Base-Base interactions energy: -143.312 where: short stacking energy: -73.519 Base-Backbone interact. energy: 1.694 local terms energy: -110.298097 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -238.534497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.534497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.692122 (E_RNA) where: Base-Base interactions energy: -150.525 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.688 local terms energy: -87.478744 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -225.527462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.527462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.928161 (E_RNA) where: Base-Base interactions energy: -128.988 where: short stacking energy: -61.601 Base-Backbone interact. energy: -0.178 local terms energy: -96.762858 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -211.629108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.629108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.818337 (E_RNA) where: Base-Base interactions energy: -122.577 where: short stacking energy: -50.443 Base-Backbone interact. energy: -0.978 local terms energy: -88.262758 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -3.382 Dist. restrs. and SS energy: 0.189 (S_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: 353 Temperature: 0.900000 Total energy: -396.690748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.690748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.750410 (E_RNA) where: Base-Base interactions energy: -277.226 where: short stacking energy: -109.162 Base-Backbone interact. energy: -1.012 local terms energy: -118.511664 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -368.560882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.560882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.652063 (E_RNA) where: Base-Base interactions energy: -228.850 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.422 local terms energy: -139.379371 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.091 (S_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: -326.770024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.770024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.787436 (E_RNA) where: Base-Base interactions energy: -211.751 where: short stacking energy: -84.116 Base-Backbone interact. energy: -0.560 local terms energy: -114.476702 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -280.291433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.291433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.384439 (E_RNA) where: Base-Base interactions energy: -172.019 where: short stacking energy: -85.679 Base-Backbone interact. energy: -0.122 local terms energy: -108.242677 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.093 (S_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: 353 Temperature: 1.100000 Total energy: -257.312457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.312457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.343874 (E_RNA) where: Base-Base interactions energy: -148.279 where: short stacking energy: -76.315 Base-Backbone interact. energy: -0.303 local terms energy: -108.762231 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -255.647746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.647746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.783420 (E_RNA) where: Base-Base interactions energy: -151.046 where: short stacking energy: -68.047 Base-Backbone interact. energy: -0.493 local terms energy: -104.244476 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -245.042387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.042387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.124708 (E_RNA) where: Base-Base interactions energy: -153.375 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.848 local terms energy: -90.901515 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.082 (S_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: 353 Temperature: 1.250000 Total energy: -228.902542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.902542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.052109 (E_RNA) where: Base-Base interactions energy: -125.736 where: short stacking energy: -58.278 Base-Backbone interact. energy: 0.170 local terms energy: -103.485826 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -230.441508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.441508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.556358 (E_RNA) where: Base-Base interactions energy: -131.540 where: short stacking energy: -56.164 Base-Backbone interact. energy: -1.530 local terms energy: -97.486336 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -217.119197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.119197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.377477 (E_RNA) where: Base-Base interactions energy: -133.954 where: short stacking energy: -55.892 Base-Backbone interact. energy: -0.431 local terms energy: -82.992322 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.258 (S_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: 354 Temperature: 0.900000 Total energy: -394.034878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.034878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.122450 (E_RNA) where: Base-Base interactions energy: -260.089 where: short stacking energy: -113.681 Base-Backbone interact. energy: -1.329 local terms energy: -132.704279 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -358.098846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.098846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.153338 (E_RNA) where: Base-Base interactions energy: -230.633 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.801 local terms energy: -126.719400 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.054 (S_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: 354 Temperature: 1.000000 Total energy: -287.022770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.022770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.504363 (E_RNA) where: Base-Base interactions energy: -179.142 where: short stacking energy: -99.873 Base-Backbone interact. energy: 1.528 local terms energy: -109.890580 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.482 (S_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: 354 Temperature: 1.050000 Total energy: -318.621684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.621684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.639872 (E_RNA) where: Base-Base interactions energy: -214.127 where: short stacking energy: -93.714 Base-Backbone interact. energy: -0.909 local terms energy: -103.603464 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -271.225600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.225600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.454636 (E_RNA) where: Base-Base interactions energy: -157.438 where: short stacking energy: -80.720 Base-Backbone interact. energy: 0.937 local terms energy: -114.953985 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.229 (S_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: 354 Temperature: 1.150000 Total energy: -241.806425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.806425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.897113 (E_RNA) where: Base-Base interactions energy: -148.379 where: short stacking energy: -68.159 Base-Backbone interact. energy: 0.656 local terms energy: -94.173682 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -247.072268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.072268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.180933 (E_RNA) where: Base-Base interactions energy: -148.702 where: short stacking energy: -69.534 Base-Backbone interact. energy: -0.263 local terms energy: -98.216125 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -12.088 Dist. restrs. and SS energy: 0.109 (S_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: 354 Temperature: 1.250000 Total energy: -235.054075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.054075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.167353 (E_RNA) where: Base-Base interactions energy: -135.167 where: short stacking energy: -67.893 Base-Backbone interact. energy: 0.611 local terms energy: -100.611036 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -223.268176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.268176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.324516 (E_RNA) where: Base-Base interactions energy: -127.164 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.383 local terms energy: -95.778147 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -219.315970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.315970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.381227 (E_RNA) where: Base-Base interactions energy: -131.685 where: short stacking energy: -59.816 Base-Backbone interact. energy: -0.757 local terms energy: -86.938953 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.065 (S_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: 355 Temperature: 0.900000 Total energy: -412.880808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.880808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.164669 (E_RNA) where: Base-Base interactions energy: -279.765 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.717 local terms energy: -132.682805 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -347.242537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.242537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.433162 (E_RNA) where: Base-Base interactions energy: -216.441 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.500 local terms energy: -130.492413 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.191 (S_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: 355 Temperature: 1.000000 Total energy: -292.620114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.620114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.757032 (E_RNA) where: Base-Base interactions energy: -171.969 where: short stacking energy: -94.834 Base-Backbone interact. energy: -0.120 local terms energy: -120.668473 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.137 (S_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: 355 Temperature: 1.050000 Total energy: -312.415373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.415373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.473564 (E_RNA) where: Base-Base interactions energy: -198.583 where: short stacking energy: -90.632 Base-Backbone interact. energy: -0.429 local terms energy: -113.461076 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -274.119630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.119630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.232490 (E_RNA) where: Base-Base interactions energy: -157.555 where: short stacking energy: -89.142 Base-Backbone interact. energy: -0.242 local terms energy: -116.435418 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -264.240774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.240774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.576098 (E_RNA) where: Base-Base interactions energy: -151.016 where: short stacking energy: -80.291 Base-Backbone interact. energy: -0.508 local terms energy: -113.052699 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -252.987579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.987579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.188367 (E_RNA) where: Base-Base interactions energy: -138.129 where: short stacking energy: -58.267 Base-Backbone interact. energy: -0.551 local terms energy: -114.508287 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -10.181 Dist. restrs. and SS energy: 0.201 (S_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: 355 Temperature: 1.250000 Total energy: -229.237088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.237088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.267421 (E_RNA) where: Base-Base interactions energy: -142.350 where: short stacking energy: -74.014 Base-Backbone interact. energy: -0.950 local terms energy: -85.967466 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -234.860599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.860599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.021200 (E_RNA) where: Base-Base interactions energy: -132.396 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.352 local terms energy: -102.272950 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -219.478281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.478281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.279793 (E_RNA) where: Base-Base interactions energy: -134.086 where: short stacking energy: -63.900 Base-Backbone interact. energy: -0.310 local terms energy: -85.883997 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.802 (S_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: 356 Temperature: 0.900000 Total energy: -394.582017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.582017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.724699 (E_RNA) where: Base-Base interactions energy: -273.268 where: short stacking energy: -116.236 Base-Backbone interact. energy: 1.314 local terms energy: -122.770900 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -357.940914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.940914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.612862 (E_RNA) where: Base-Base interactions energy: -228.776 where: short stacking energy: -117.669 Base-Backbone interact. energy: -0.513 local terms energy: -129.324103 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.672 (S_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: 356 Temperature: 1.000000 Total energy: -337.313477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.313477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.320958 (E_RNA) where: Base-Base interactions energy: -218.145 where: short stacking energy: -101.859 Base-Backbone interact. energy: -0.243 local terms energy: -118.933122 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -283.345796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.345796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.694582 (E_RNA) where: Base-Base interactions energy: -174.826 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.135 local terms energy: -108.733422 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -267.302518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.302518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.305919 (E_RNA) where: Base-Base interactions energy: -168.770 where: short stacking energy: -67.130 Base-Backbone interact. energy: -0.261 local terms energy: -98.274845 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -255.274422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.274422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.392197 (E_RNA) where: Base-Base interactions energy: -142.608 where: short stacking energy: -64.909 Base-Backbone interact. energy: -0.254 local terms energy: -112.531100 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.118 (S_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: 356 Temperature: 1.200000 Total energy: -243.102564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.102564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.374960 (E_RNA) where: Base-Base interactions energy: -131.222 where: short stacking energy: -57.848 Base-Backbone interact. energy: -0.122 local terms energy: -112.031476 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -234.156246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.156246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.186621 (E_RNA) where: Base-Base interactions energy: -134.277 where: short stacking energy: -60.943 Base-Backbone interact. energy: -1.397 local terms energy: -98.512319 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -229.663433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.663433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.794165 (E_RNA) where: Base-Base interactions energy: -134.853 where: short stacking energy: -62.144 Base-Backbone interact. energy: -0.216 local terms energy: -94.724463 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -226.790136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.790136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.068672 (E_RNA) where: Base-Base interactions energy: -121.345 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.541 local terms energy: -105.182950 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.279 (S_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: 357 Temperature: 0.900000 Total energy: -400.035305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.035305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.035305 (E_RNA) where: Base-Base interactions energy: -277.268 where: short stacking energy: -113.533 Base-Backbone interact. energy: -1.128 local terms energy: -121.639034 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -30.462 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -353.188180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.188180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.367139 (E_RNA) where: Base-Base interactions energy: -228.098 where: short stacking energy: -93.549 Base-Backbone interact. energy: -1.810 local terms energy: -123.459592 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -329.012660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.012660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.025850 (E_RNA) where: Base-Base interactions energy: -203.677 where: short stacking energy: -106.834 Base-Backbone interact. energy: -0.218 local terms energy: -125.130875 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -293.298398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.298398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.314436 (E_RNA) where: Base-Base interactions energy: -181.243 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.061 local terms energy: -112.010473 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.016 (S_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: 357 Temperature: 1.100000 Total energy: -250.707224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.707224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.743444 (E_RNA) where: Base-Base interactions energy: -149.610 where: short stacking energy: -73.725 Base-Backbone interact. energy: -0.278 local terms energy: -100.855587 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -242.296244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.296244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.461831 (E_RNA) where: Base-Base interactions energy: -138.049 where: short stacking energy: -68.393 Base-Backbone interact. energy: -0.194 local terms energy: -104.219290 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.166 (S_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: 357 Temperature: 1.200000 Total energy: -233.676085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.676085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.822298 (E_RNA) where: Base-Base interactions energy: -136.967 where: short stacking energy: -71.832 Base-Backbone interact. energy: -0.689 local terms energy: -96.166116 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.146 (S_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: 357 Temperature: 1.250000 Total energy: -232.406343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.406343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.569725 (E_RNA) where: Base-Base interactions energy: -146.613 where: short stacking energy: -74.868 Base-Backbone interact. energy: -0.176 local terms energy: -85.780910 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. 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: -228.248995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.248995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.377029 (E_RNA) where: Base-Base interactions energy: -130.232 where: short stacking energy: -54.375 Base-Backbone interact. energy: 0.850 local terms energy: -98.995263 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -248.283701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.283701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.438094 (E_RNA) where: Base-Base interactions energy: -135.884 where: short stacking energy: -66.677 Base-Backbone interact. energy: -0.733 local terms energy: -111.821610 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 0.154 (S_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: 358 Temperature: 0.900000 Total energy: -401.256933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.256933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.306035 (E_RNA) where: Base-Base interactions energy: -280.318 where: short stacking energy: -117.971 Base-Backbone interact. energy: 0.697 local terms energy: -121.685303 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -341.998421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.998421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.998421 (E_RNA) where: Base-Base interactions energy: -224.935 where: short stacking energy: -104.889 Base-Backbone interact. energy: -1.223 local terms energy: -115.840579 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -25.799 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: 358 Temperature: 1.000000 Total energy: -325.085355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.085355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.120149 (E_RNA) where: Base-Base interactions energy: -193.800 where: short stacking energy: -94.906 Base-Backbone interact. energy: -0.180 local terms energy: -131.140062 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -303.994463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.994463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.994463 (E_RNA) where: Base-Base interactions energy: -205.651 where: short stacking energy: -80.254 Base-Backbone interact. energy: 0.945 local terms energy: -99.288990 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -254.459341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.459341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.485681 (E_RNA) where: Base-Base interactions energy: -147.878 where: short stacking energy: -73.366 Base-Backbone interact. energy: 0.051 local terms energy: -106.658449 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.026 (S_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: 358 Temperature: 1.150000 Total energy: -258.344157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.344157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.778736 (E_RNA) where: Base-Base interactions energy: -156.966 where: short stacking energy: -79.568 Base-Backbone interact. energy: -0.107 local terms energy: -101.705608 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.435 (S_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: 358 Temperature: 1.200000 Total energy: -238.988299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.988299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.212852 (E_RNA) where: Base-Base interactions energy: -133.201 where: short stacking energy: -55.506 Base-Backbone interact. energy: -0.159 local terms energy: -105.852764 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 0.225 (S_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: 358 Temperature: 1.250000 Total energy: -246.423093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.423093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.585145 (E_RNA) where: Base-Base interactions energy: -150.537 where: short stacking energy: -80.792 Base-Backbone interact. energy: -0.808 local terms energy: -95.240060 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -217.128594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.128594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.341396 (E_RNA) where: Base-Base interactions energy: -124.047 where: short stacking energy: -63.762 Base-Backbone interact. energy: -0.016 local terms energy: -93.278623 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -11.667 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -207.891261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.891261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.050637 (E_RNA) where: Base-Base interactions energy: -121.750 where: short stacking energy: -52.251 Base-Backbone interact. energy: -0.235 local terms energy: -87.065912 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 1.159 (S_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: 359 Temperature: 0.900000 Total energy: -404.877539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.877539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.266555 (E_RNA) where: Base-Base interactions energy: -270.495 where: short stacking energy: -108.784 Base-Backbone interact. energy: -0.207 local terms energy: -134.564654 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -342.234934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.234934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.234934 (E_RNA) where: Base-Base interactions energy: -214.282 where: short stacking energy: -99.228 Base-Backbone interact. energy: -1.150 local terms energy: -126.802515 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -15.833 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: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -304.919431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.919431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.919431 (E_RNA) where: Base-Base interactions energy: -190.571 where: short stacking energy: -95.052 Base-Backbone interact. energy: -0.134 local terms energy: -114.213897 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -321.755350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.755350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.039425 (E_RNA) where: Base-Base interactions energy: -187.329 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.592 local terms energy: -134.118272 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -261.167179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.167179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.660699 (E_RNA) where: Base-Base interactions energy: -150.665 where: short stacking energy: -77.097 Base-Backbone interact. energy: 0.693 local terms energy: -111.688476 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.494 (S_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: 359 Temperature: 1.150000 Total energy: -275.801786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.801786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.961213 (E_RNA) where: Base-Base interactions energy: -169.974 where: short stacking energy: -74.009 Base-Backbone interact. energy: 0.606 local terms energy: -106.593026 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.159 (S_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: 359 Temperature: 1.200000 Total energy: -235.684706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.684706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.823710 (E_RNA) where: Base-Base interactions energy: -135.064 where: short stacking energy: -74.246 Base-Backbone interact. energy: -0.322 local terms energy: -100.438036 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -234.907685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.907685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.115465 (E_RNA) where: Base-Base interactions energy: -143.649 where: short stacking energy: -64.258 Base-Backbone interact. energy: -0.969 local terms energy: -90.497059 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -227.503394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.503394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.627677 (E_RNA) where: Base-Base interactions energy: -130.992 where: short stacking energy: -57.982 Base-Backbone interact. energy: -0.624 local terms energy: -96.011696 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -227.575204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.575204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.627637 (E_RNA) where: Base-Base interactions energy: -143.460 where: short stacking energy: -50.353 Base-Backbone interact. energy: 3.807 local terms energy: -87.974538 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.052 (S_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: 360 Temperature: 0.900000 Total energy: -369.168444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.168444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.196385 (E_RNA) where: Base-Base interactions energy: -238.918 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.227 local terms energy: -130.051721 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -398.912303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.912303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.965081 (E_RNA) where: Base-Base interactions energy: -269.892 where: short stacking energy: -118.795 Base-Backbone interact. energy: -1.332 local terms energy: -127.741209 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.053 (S_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: -339.664800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.664800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.762889 (E_RNA) where: Base-Base interactions energy: -214.599 where: short stacking energy: -104.726 Base-Backbone interact. energy: -0.445 local terms energy: -124.719235 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -275.888783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.888783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.068301 (E_RNA) where: Base-Base interactions energy: -165.134 where: short stacking energy: -84.613 Base-Backbone interact. energy: -1.061 local terms energy: -109.872596 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -265.543933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.543933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.664434 (E_RNA) where: Base-Base interactions energy: -152.827 where: short stacking energy: -78.861 Base-Backbone interact. energy: -0.791 local terms energy: -112.046235 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.121 (S_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: 360 Temperature: 1.150000 Total energy: -252.322336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.322336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.360775 (E_RNA) where: Base-Base interactions energy: -151.897 where: short stacking energy: -63.488 Base-Backbone interact. energy: 0.388 local terms energy: -100.852120 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.038 (S_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: 360 Temperature: 1.200000 Total energy: -243.756879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.756879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.065450 (E_RNA) where: Base-Base interactions energy: -144.792 where: short stacking energy: -72.324 Base-Backbone interact. energy: -0.742 local terms energy: -98.531493 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 0.309 (S_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: 360 Temperature: 1.250000 Total energy: -226.626606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.626606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.736483 (E_RNA) where: Base-Base interactions energy: -140.341 where: short stacking energy: -61.027 Base-Backbone interact. energy: 1.294 local terms energy: -87.689829 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. 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: -223.733992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.733992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.765924 (E_RNA) where: Base-Base interactions energy: -136.212 where: short stacking energy: -58.140 Base-Backbone interact. energy: -1.090 local terms energy: -86.463284 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -13.382 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -216.860955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.860955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.260495 (E_RNA) where: Base-Base interactions energy: -122.222 where: short stacking energy: -58.224 Base-Backbone interact. energy: -0.514 local terms energy: -94.524599 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.400 (S_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: 361 Temperature: 0.900000 Total energy: -360.585717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.585717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.654544 (E_RNA) where: Base-Base interactions energy: -224.716 where: short stacking energy: -105.505 Base-Backbone interact. energy: -2.565 local terms energy: -133.374075 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.069 (S_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: 361 Temperature: 0.950000 Total energy: -377.574790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.574790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.868349 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.020 local terms energy: -131.018262 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.294 (S_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: -326.168354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.168354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.381773 (E_RNA) where: Base-Base interactions energy: -204.247 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.023 local terms energy: -122.111370 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -311.526623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.526623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.932918 (E_RNA) where: Base-Base interactions energy: -184.575 where: short stacking energy: -109.194 Base-Backbone interact. energy: -0.436 local terms energy: -126.921045 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -275.059837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.059837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.093663 (E_RNA) where: Base-Base interactions energy: -156.239 where: short stacking energy: -76.466 Base-Backbone interact. energy: -0.527 local terms energy: -118.327934 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -243.096545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.096545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.296353 (E_RNA) where: Base-Base interactions energy: -141.188 where: short stacking energy: -62.877 Base-Backbone interact. energy: -0.430 local terms energy: -101.678718 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -234.945904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.945904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.017957 (E_RNA) where: Base-Base interactions energy: -143.387 where: short stacking energy: -58.875 Base-Backbone interact. energy: -0.223 local terms energy: -91.407793 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -249.352074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.352074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.496528 (E_RNA) where: Base-Base interactions energy: -152.026 where: short stacking energy: -77.040 Base-Backbone interact. energy: -0.260 local terms energy: -97.211386 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -217.106282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.106282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.466732 (E_RNA) where: Base-Base interactions energy: -130.643 where: short stacking energy: -56.409 Base-Backbone interact. energy: -0.370 local terms energy: -86.452998 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -222.865268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.865268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.115222 (E_RNA) where: Base-Base interactions energy: -122.576 where: short stacking energy: -61.435 Base-Backbone interact. energy: -0.239 local terms energy: -100.300585 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.250 (S_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: 362 Temperature: 0.900000 Total energy: -393.355831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.355831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.796633 (E_RNA) where: Base-Base interactions energy: -261.306 where: short stacking energy: -111.130 Base-Backbone interact. energy: -1.938 local terms energy: -130.552780 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. 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: -354.378041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.378041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.405143 (E_RNA) where: Base-Base interactions energy: -235.261 where: short stacking energy: -94.603 Base-Backbone interact. energy: -1.224 local terms energy: -117.919684 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.027 (S_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: -325.697641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.697641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.882475 (E_RNA) where: Base-Base interactions energy: -195.407 where: short stacking energy: -95.481 Base-Backbone interact. energy: 1.377 local terms energy: -131.851912 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -290.086468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.086468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.434493 (E_RNA) where: Base-Base interactions energy: -167.127 where: short stacking energy: -90.523 Base-Backbone interact. energy: -0.572 local terms energy: -122.735990 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.348 (S_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: 362 Temperature: 1.100000 Total energy: -256.020760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.020760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.108425 (E_RNA) where: Base-Base interactions energy: -153.145 where: short stacking energy: -72.841 Base-Backbone interact. energy: -0.611 local terms energy: -102.352113 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -253.631035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.709682 (E_RNA) where: Base-Base interactions energy: -157.747 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.374 local terms energy: -95.589213 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -236.549216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.549216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.691113 (E_RNA) where: Base-Base interactions energy: -129.845 where: short stacking energy: -58.507 Base-Backbone interact. energy: -0.810 local terms energy: -106.036307 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -255.384004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.384004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.626338 (E_RNA) where: Base-Base interactions energy: -155.049 where: short stacking energy: -76.203 Base-Backbone interact. energy: -0.194 local terms energy: -100.383775 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -225.296139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.296139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.436640 (E_RNA) where: Base-Base interactions energy: -143.642 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.203 local terms energy: -81.591115 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -212.673363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.673363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.782627 (E_RNA) where: Base-Base interactions energy: -126.668 where: short stacking energy: -52.076 Base-Backbone interact. energy: -0.769 local terms energy: -85.345715 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.109 (S_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: 363 Temperature: 0.900000 Total energy: -383.360388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.360388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.390161 (E_RNA) where: Base-Base interactions energy: -250.243 where: short stacking energy: -110.249 Base-Backbone interact. energy: -0.122 local terms energy: -133.025101 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -349.539208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.539208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.960755 (E_RNA) where: Base-Base interactions energy: -218.528 where: short stacking energy: -103.007 Base-Backbone interact. energy: 0.735 local terms energy: -132.167816 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.422 (S_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: 363 Temperature: 1.000000 Total energy: -335.852993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.852993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.854967 (E_RNA) where: Base-Base interactions energy: -211.807 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.147 local terms energy: -123.901094 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.002 (S_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: -272.976198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.976198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.140004 (E_RNA) where: Base-Base interactions energy: -160.795 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.458 local terms energy: -111.886230 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -268.285555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.285555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.697824 (E_RNA) where: Base-Base interactions energy: -152.151 where: short stacking energy: -81.458 Base-Backbone interact. energy: -0.144 local terms energy: -116.403561 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -259.619066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.619066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.822339 (E_RNA) where: Base-Base interactions energy: -149.958 where: short stacking energy: -73.320 Base-Backbone interact. energy: -0.190 local terms energy: -109.673889 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -249.084549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.084549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.159162 (E_RNA) where: Base-Base interactions energy: -145.302 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.244 local terms energy: -103.612951 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -233.000346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.000346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.007368 (E_RNA) where: Base-Base interactions energy: -140.016 where: short stacking energy: -64.126 Base-Backbone interact. energy: -1.119 local terms energy: -91.872393 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -233.529697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.529697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.719340 (E_RNA) where: Base-Base interactions energy: -133.266 where: short stacking energy: -65.118 Base-Backbone interact. energy: -0.006 local terms energy: -100.447580 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -226.173315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.173315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.377390 (E_RNA) where: Base-Base interactions energy: -133.281 where: short stacking energy: -64.993 Base-Backbone interact. energy: -0.322 local terms energy: -92.774510 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -10.129 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -388.626071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.626071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.675393 (E_RNA) where: Base-Base interactions energy: -259.332 where: short stacking energy: -119.573 Base-Backbone interact. energy: -0.802 local terms energy: -128.541726 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -357.620030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.620030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.777308 (E_RNA) where: Base-Base interactions energy: -233.351 where: short stacking energy: -106.815 Base-Backbone interact. energy: -1.272 local terms energy: -123.154446 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.157 (S_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: 364 Temperature: 1.000000 Total energy: -344.192792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.192792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.351682 (E_RNA) where: Base-Base interactions energy: -213.804 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.010 local terms energy: -130.537347 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.159 (S_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: -302.726462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.726462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.864645 (E_RNA) where: Base-Base interactions energy: -187.133 where: short stacking energy: -86.189 Base-Backbone interact. energy: -1.117 local terms energy: -115.615037 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -257.206851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.206851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.586165 (E_RNA) where: Base-Base interactions energy: -149.852 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.942 local terms energy: -106.792390 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -251.919901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.919901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.229219 (E_RNA) where: Base-Base interactions energy: -152.797 where: short stacking energy: -73.208 Base-Backbone interact. energy: -0.285 local terms energy: -99.146908 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -251.457352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.457352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.490330 (E_RNA) where: Base-Base interactions energy: -155.033 where: short stacking energy: -67.668 Base-Backbone interact. energy: -1.906 local terms energy: -94.550935 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -237.861275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.861275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.972136 (E_RNA) where: Base-Base interactions energy: -153.826 where: short stacking energy: -77.133 Base-Backbone interact. energy: -0.088 local terms energy: -84.058696 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -230.981598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.981598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.227640 (E_RNA) where: Base-Base interactions energy: -143.298 where: short stacking energy: -59.279 Base-Backbone interact. energy: -1.058 local terms energy: -86.871218 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -225.190627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.190627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.603422 (E_RNA) where: Base-Base interactions energy: -124.955 where: short stacking energy: -68.342 Base-Backbone interact. energy: -0.824 local terms energy: -99.824215 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -384.945788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.945788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.185733 (E_RNA) where: Base-Base interactions energy: -261.762 where: short stacking energy: -109.309 Base-Backbone interact. energy: -0.615 local terms energy: -122.809638 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. 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: -357.222771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.222771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.515474 (E_RNA) where: Base-Base interactions energy: -232.882 where: short stacking energy: -104.327 Base-Backbone interact. energy: -1.455 local terms energy: -123.179229 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 0.293 (S_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: 365 Temperature: 1.000000 Total energy: -313.248228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.248228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.542932 (E_RNA) where: Base-Base interactions energy: -178.665 where: short stacking energy: -92.677 Base-Backbone interact. energy: 1.507 local terms energy: -136.384851 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.295 (S_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: 365 Temperature: 1.050000 Total energy: -279.554986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.554986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.826552 (E_RNA) where: Base-Base interactions energy: -172.284 where: short stacking energy: -76.131 Base-Backbone interact. energy: -1.206 local terms energy: -106.335999 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -271.711122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.711122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.844872 (E_RNA) where: Base-Base interactions energy: -168.535 where: short stacking energy: -85.180 Base-Backbone interact. energy: -0.399 local terms energy: -102.910500 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -257.322682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.322682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.454147 (E_RNA) where: Base-Base interactions energy: -162.751 where: short stacking energy: -81.606 Base-Backbone interact. energy: -0.896 local terms energy: -93.807590 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. 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: -244.739690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.739690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.933091 (E_RNA) where: Base-Base interactions energy: -148.997 where: short stacking energy: -78.328 Base-Backbone interact. energy: 1.873 local terms energy: -97.808981 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.193 (S_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: 365 Temperature: 1.250000 Total energy: -249.501767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.501767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.805662 (E_RNA) where: Base-Base interactions energy: -138.907 where: short stacking energy: -71.840 Base-Backbone interact. energy: -1.478 local terms energy: -109.420430 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -237.612977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.612977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.000828 (E_RNA) where: Base-Base interactions energy: -135.407 where: short stacking energy: -73.259 Base-Backbone interact. energy: -1.790 local terms energy: -100.804599 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -222.307262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.307262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.434094 (E_RNA) where: Base-Base interactions energy: -131.159 where: short stacking energy: -62.251 Base-Backbone interact. energy: -0.929 local terms energy: -90.346173 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 0.127 (S_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: -369.258119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.258119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.286308 (E_RNA) where: Base-Base interactions energy: -247.855 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.864 local terms energy: -120.567834 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.028 (S_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: 366 Temperature: 0.950000 Total energy: -368.854011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.854011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.278583 (E_RNA) where: Base-Base interactions energy: -251.357 where: short stacking energy: -108.988 Base-Backbone interact. energy: -0.806 local terms energy: -117.115523 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.425 (S_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: 366 Temperature: 1.000000 Total energy: -284.977712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.977712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.327638 (E_RNA) where: Base-Base interactions energy: -161.462 where: short stacking energy: -78.321 Base-Backbone interact. energy: -0.340 local terms energy: -123.525787 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.350 (S_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: 366 Temperature: 1.050000 Total energy: -274.333280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.333280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.436025 (E_RNA) where: Base-Base interactions energy: -166.408 where: short stacking energy: -93.650 Base-Backbone interact. energy: -1.074 local terms energy: -106.954281 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.103 (S_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: 366 Temperature: 1.100000 Total energy: -273.117791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.117791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.526098 (E_RNA) where: Base-Base interactions energy: -169.108 where: short stacking energy: -80.692 Base-Backbone interact. energy: -0.390 local terms energy: -104.028267 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -249.587649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.587649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.961990 (E_RNA) where: Base-Base interactions energy: -157.360 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.426 local terms energy: -92.176026 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 0.374 (S_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: 366 Temperature: 1.200000 Total energy: -251.406843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.406843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.474980 (E_RNA) where: Base-Base interactions energy: -154.162 where: short stacking energy: -63.781 Base-Backbone interact. energy: 0.027 local terms energy: -97.339986 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.068 (S_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: 366 Temperature: 1.250000 Total energy: -250.160812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.160812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.251255 (E_RNA) where: Base-Base interactions energy: -153.677 where: short stacking energy: -76.670 Base-Backbone interact. energy: -0.120 local terms energy: -96.454644 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -216.876867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.876867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.156903 (E_RNA) where: Base-Base interactions energy: -124.191 where: short stacking energy: -45.093 Base-Backbone interact. energy: -0.480 local terms energy: -92.486437 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -223.388416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.388416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.474044 (E_RNA) where: Base-Base interactions energy: -148.302 where: short stacking energy: -69.823 Base-Backbone interact. energy: -0.107 local terms energy: -75.065282 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -4.586 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.086 (S_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: -359.834653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.834653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.842198 (E_RNA) where: Base-Base interactions energy: -230.058 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.544 local terms energy: -129.240403 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.008 (S_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: 367 Temperature: 0.950000 Total energy: -379.584558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.584558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.866089 (E_RNA) where: Base-Base interactions energy: -247.155 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.715 local terms energy: -131.996154 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.282 (S_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: -315.371221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.371221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.104847 (E_RNA) where: Base-Base interactions energy: -191.382 where: short stacking energy: -101.405 Base-Backbone interact. energy: 1.560 local terms energy: -126.282281 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.734 (S_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: 367 Temperature: 1.050000 Total energy: -299.293599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.293599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.486148 (E_RNA) where: Base-Base interactions energy: -182.232 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.589 local terms energy: -116.665428 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -262.961995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.961995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.034378 (E_RNA) where: Base-Base interactions energy: -157.459 where: short stacking energy: -68.439 Base-Backbone interact. energy: -0.236 local terms energy: -105.339742 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -265.249501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.249501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.261931 (E_RNA) where: Base-Base interactions energy: -160.595 where: short stacking energy: -79.612 Base-Backbone interact. energy: -0.251 local terms energy: -104.416607 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -236.792392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.792392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.938327 (E_RNA) where: Base-Base interactions energy: -147.268 where: short stacking energy: -69.752 Base-Backbone interact. energy: -0.575 local terms energy: -89.094582 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.146 (S_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: 367 Temperature: 1.250000 Total energy: -244.522697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.522697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.594463 (E_RNA) where: Base-Base interactions energy: -154.744 where: short stacking energy: -74.734 Base-Backbone interact. energy: -0.514 local terms energy: -89.336530 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -210.871171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.871171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.282696 (E_RNA) where: Base-Base interactions energy: -119.886 where: short stacking energy: -54.562 Base-Backbone interact. energy: 0.531 local terms energy: -91.927736 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -208.073771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.073771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.365446 (E_RNA) where: Base-Base interactions energy: -136.042 where: short stacking energy: -60.369 Base-Backbone interact. energy: 6.569 local terms energy: -78.891490 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.292 (S_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: 368 Temperature: 0.900000 Total energy: -409.838910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.838910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.992037 (E_RNA) where: Base-Base interactions energy: -282.095 where: short stacking energy: -116.994 Base-Backbone interact. energy: -0.035 local terms energy: -127.862245 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -348.872164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.872164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.889643 (E_RNA) where: Base-Base interactions energy: -223.283 where: short stacking energy: -96.349 Base-Backbone interact. energy: 0.849 local terms energy: -126.455929 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.017 (S_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: -303.914971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.914971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.045397 (E_RNA) where: Base-Base interactions energy: -185.159 where: short stacking energy: -96.327 Base-Backbone interact. energy: -1.099 local terms energy: -117.787420 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.130 (S_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: 368 Temperature: 1.050000 Total energy: -287.376864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.376864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.587672 (E_RNA) where: Base-Base interactions energy: -166.259 where: short stacking energy: -84.483 Base-Backbone interact. energy: 0.120 local terms energy: -121.448876 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -267.102975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.102975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.165297 (E_RNA) where: Base-Base interactions energy: -165.758 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.604 local terms energy: -100.803650 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 0.062 (S_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: 368 Temperature: 1.150000 Total energy: -256.187900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.187900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.215562 (E_RNA) where: Base-Base interactions energy: -158.933 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.249 local terms energy: -98.032797 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -236.547267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.547267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.624696 (E_RNA) where: Base-Base interactions energy: -134.139 where: short stacking energy: -57.573 Base-Backbone interact. energy: 0.764 local terms energy: -103.249411 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.077 (S_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: 368 Temperature: 1.250000 Total energy: -224.760472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.760472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.084855 (E_RNA) where: Base-Base interactions energy: -129.205 where: short stacking energy: -61.370 Base-Backbone interact. energy: -0.741 local terms energy: -95.138160 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -227.812763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.812763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.241650 (E_RNA) where: Base-Base interactions energy: -130.994 where: short stacking energy: -63.451 Base-Backbone interact. energy: -0.189 local terms energy: -97.059057 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. 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: -235.925401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.925401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.070042 (E_RNA) where: Base-Base interactions energy: -141.220 where: short stacking energy: -51.446 Base-Backbone interact. energy: 1.560 local terms energy: -96.409475 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.145 (S_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: 369 Temperature: 0.900000 Total energy: -400.891447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.891447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.306127 (E_RNA) where: Base-Base interactions energy: -271.336 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.883 local terms energy: -129.087077 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -347.452041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.452041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.467265 (E_RNA) where: Base-Base interactions energy: -219.683 where: short stacking energy: -104.666 Base-Backbone interact. energy: -1.616 local terms energy: -126.167515 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.015 (S_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: -333.124839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.124839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.312471 (E_RNA) where: Base-Base interactions energy: -209.565 where: short stacking energy: -110.228 Base-Backbone interact. energy: -0.120 local terms energy: -123.627647 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.188 (S_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: 369 Temperature: 1.050000 Total energy: -269.870973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.870973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.086638 (E_RNA) where: Base-Base interactions energy: -153.066 where: short stacking energy: -74.436 Base-Backbone interact. energy: -0.275 local terms energy: -116.745157 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -265.619259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.619259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.018428 (E_RNA) where: Base-Base interactions energy: -152.150 where: short stacking energy: -74.385 Base-Backbone interact. energy: -0.465 local terms energy: -113.403918 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -265.381828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.381828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.538852 (E_RNA) where: Base-Base interactions energy: -152.397 where: short stacking energy: -64.822 Base-Backbone interact. energy: -0.120 local terms energy: -113.021908 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.157 (S_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: 369 Temperature: 1.200000 Total energy: -244.493570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.493570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.702073 (E_RNA) where: Base-Base interactions energy: -139.426 where: short stacking energy: -64.391 Base-Backbone interact. energy: -0.253 local terms energy: -105.023733 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.209 (S_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: 369 Temperature: 1.250000 Total energy: -230.229630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.229630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.671643 (E_RNA) where: Base-Base interactions energy: -128.190 where: short stacking energy: -67.260 Base-Backbone interact. energy: -1.870 local terms energy: -100.611700 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -221.064928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.064928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.159096 (E_RNA) where: Base-Base interactions energy: -137.980 where: short stacking energy: -55.983 Base-Backbone interact. energy: 2.027 local terms energy: -85.205770 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -11.699 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. 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: -213.167055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.167055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.508060 (E_RNA) where: Base-Base interactions energy: -120.765 where: short stacking energy: -57.776 Base-Backbone interact. energy: 0.807 local terms energy: -93.550157 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.341 (S_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: 370 Temperature: 0.900000 Total energy: -393.085558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.085558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.166200 (E_RNA) where: Base-Base interactions energy: -265.408 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.787 local terms energy: -126.971914 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -340.118178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.118178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.198621 (E_RNA) where: Base-Base interactions energy: -226.976 where: short stacking energy: -94.667 Base-Backbone interact. energy: -0.950 local terms energy: -112.272408 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.080 (S_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: -304.895829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.895829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.035293 (E_RNA) where: Base-Base interactions energy: -179.717 where: short stacking energy: -95.146 Base-Backbone interact. energy: -0.039 local terms energy: -125.280100 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.139 (S_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: 370 Temperature: 1.050000 Total energy: -273.327802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.327802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.374932 (E_RNA) where: Base-Base interactions energy: -167.948 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.781 local terms energy: -104.645333 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -274.296234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.296234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.537235 (E_RNA) where: Base-Base interactions energy: -150.819 where: short stacking energy: -85.702 Base-Backbone interact. energy: -0.441 local terms energy: -123.277147 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -254.448551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.448551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.668388 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -77.627 Base-Backbone interact. energy: -0.565 local terms energy: -102.095652 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -243.502982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.502982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.577285 (E_RNA) where: Base-Base interactions energy: -136.538 where: short stacking energy: -60.525 Base-Backbone interact. energy: -1.021 local terms energy: -106.018418 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -235.870506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.870506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.924666 (E_RNA) where: Base-Base interactions energy: -132.329 where: short stacking energy: -61.507 Base-Backbone interact. energy: -0.886 local terms energy: -102.709148 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -222.530368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.530368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.112979 (E_RNA) where: Base-Base interactions energy: -136.220 where: short stacking energy: -75.110 Base-Backbone interact. energy: -0.121 local terms energy: -86.772095 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -211.442538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.442538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.628838 (E_RNA) where: Base-Base interactions energy: -126.395 where: short stacking energy: -58.273 Base-Backbone interact. energy: -0.333 local terms energy: -84.901317 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.186 (S_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: 371 Temperature: 0.900000 Total energy: -404.467881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.467881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.779932 (E_RNA) where: Base-Base interactions energy: -271.435 where: short stacking energy: -122.123 Base-Backbone interact. energy: -0.768 local terms energy: -132.576578 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -344.248873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.248873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.647843 (E_RNA) where: Base-Base interactions energy: -226.819 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.494 local terms energy: -117.334540 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.399 (S_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: -295.552309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.552309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.625546 (E_RNA) where: Base-Base interactions energy: -178.627 where: short stacking energy: -94.103 Base-Backbone interact. energy: -0.140 local terms energy: -116.857738 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. 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: -276.101052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.101052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.120264 (E_RNA) where: Base-Base interactions energy: -172.156 where: short stacking energy: -92.298 Base-Backbone interact. energy: -0.117 local terms energy: -103.847722 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.019 (S_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: 371 Temperature: 1.100000 Total energy: -289.773041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.773041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.212315 (E_RNA) where: Base-Base interactions energy: -173.047 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.354 local terms energy: -116.812042 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -253.147042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.147042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.294461 (E_RNA) where: Base-Base interactions energy: -156.434 where: short stacking energy: -78.090 Base-Backbone interact. energy: -0.542 local terms energy: -96.318575 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -243.125567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.125567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.641404 (E_RNA) where: Base-Base interactions energy: -143.201 where: short stacking energy: -69.570 Base-Backbone interact. energy: -0.344 local terms energy: -100.096229 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -241.254647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.254647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.358157 (E_RNA) where: Base-Base interactions energy: -134.175 where: short stacking energy: -60.239 Base-Backbone interact. energy: -0.215 local terms energy: -106.967734 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -241.267441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.267441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.582304 (E_RNA) where: Base-Base interactions energy: -138.960 where: short stacking energy: -70.314 Base-Backbone interact. energy: -0.693 local terms energy: -101.929817 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -215.849047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.849047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.038738 (E_RNA) where: Base-Base interactions energy: -146.805 where: short stacking energy: -61.099 Base-Backbone interact. energy: 2.423 local terms energy: -71.656214 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.190 (S_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: 372 Temperature: 0.900000 Total energy: -415.668621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.668621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.680041 (E_RNA) where: Base-Base interactions energy: -275.162 where: short stacking energy: -114.419 Base-Backbone interact. energy: 0.478 local terms energy: -140.996265 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -335.359318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.359318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.503961 (E_RNA) where: Base-Base interactions energy: -208.687 where: short stacking energy: -82.393 Base-Backbone interact. energy: -0.321 local terms energy: -126.495951 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.145 (S_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: -277.237683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.237683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.297680 (E_RNA) where: Base-Base interactions energy: -164.635 where: short stacking energy: -91.408 Base-Backbone interact. energy: -0.832 local terms energy: -111.829821 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. 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: -268.748344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.748344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.797937 (E_RNA) where: Base-Base interactions energy: -155.271 where: short stacking energy: -75.022 Base-Backbone interact. energy: -0.218 local terms energy: -113.308594 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.050 (S_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: 372 Temperature: 1.100000 Total energy: -271.909070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.909070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.134967 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -79.495 Base-Backbone interact. energy: -0.244 local terms energy: -113.068498 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -246.201445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.201445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.314126 (E_RNA) where: Base-Base interactions energy: -132.120 where: short stacking energy: -56.340 Base-Backbone interact. energy: -0.223 local terms energy: -113.971217 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -243.456565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.456565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.592520 (E_RNA) where: Base-Base interactions energy: -144.431 where: short stacking energy: -67.902 Base-Backbone interact. energy: 1.140 local terms energy: -100.301191 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -244.546403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.546403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.644865 (E_RNA) where: Base-Base interactions energy: -147.064 where: short stacking energy: -64.328 Base-Backbone interact. energy: 0.475 local terms energy: -98.056105 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -13.758 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. 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: -222.388880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.388880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.589098 (E_RNA) where: Base-Base interactions energy: -125.787 where: short stacking energy: -56.551 Base-Backbone interact. energy: -1.035 local terms energy: -95.767197 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -215.253060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.253060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.436316 (E_RNA) where: Base-Base interactions energy: -132.128 where: short stacking energy: -53.377 Base-Backbone interact. energy: 0.078 local terms energy: -83.386395 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 0.183 (S_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: 373 Temperature: 0.900000 Total energy: -403.722707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.722707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.833452 (E_RNA) where: Base-Base interactions energy: -271.934 where: short stacking energy: -116.182 Base-Backbone interact. energy: 0.664 local terms energy: -132.563403 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -336.215828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.215828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.252519 (E_RNA) where: Base-Base interactions energy: -215.243 where: short stacking energy: -94.433 Base-Backbone interact. energy: -0.336 local terms energy: -120.673959 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.037 (S_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: 373 Temperature: 1.000000 Total energy: -285.933792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.933792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.994208 (E_RNA) where: Base-Base interactions energy: -158.901 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.086 local terms energy: -127.006584 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.060 (S_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: 373 Temperature: 1.050000 Total energy: -272.713492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.713492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.048381 (E_RNA) where: Base-Base interactions energy: -154.163 where: short stacking energy: -79.920 Base-Backbone interact. energy: -0.964 local terms energy: -117.921259 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. 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: -267.623558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.623558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.794310 (E_RNA) where: Base-Base interactions energy: -151.606 where: short stacking energy: -74.185 Base-Backbone interact. energy: -0.556 local terms energy: -115.632566 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 0.171 (S_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: 373 Temperature: 1.150000 Total energy: -238.204649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.204649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.689165 (E_RNA) where: Base-Base interactions energy: -144.077 where: short stacking energy: -69.818 Base-Backbone interact. energy: -0.122 local terms energy: -94.490284 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -247.748618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.748618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.890047 (E_RNA) where: Base-Base interactions energy: -138.925 where: short stacking energy: -68.508 Base-Backbone interact. energy: -0.169 local terms energy: -108.796320 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -223.900211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.900211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.208717 (E_RNA) where: Base-Base interactions energy: -131.698 where: short stacking energy: -67.103 Base-Backbone interact. energy: -0.790 local terms energy: -91.720485 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. 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: -238.243353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.243353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.158232 (E_RNA) where: Base-Base interactions energy: -140.875 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.436 local terms energy: -98.847339 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -217.683472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.683472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.746331 (E_RNA) where: Base-Base interactions energy: -128.802 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.050 local terms energy: -88.895080 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.063 (S_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: 374 Temperature: 0.900000 Total energy: -395.060136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.060136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.075713 (E_RNA) where: Base-Base interactions energy: -259.383 where: short stacking energy: -117.914 Base-Backbone interact. energy: -1.504 local terms energy: -134.188365 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -342.967400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.967400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.000416 (E_RNA) where: Base-Base interactions energy: -211.230 where: short stacking energy: -100.125 Base-Backbone interact. energy: -0.740 local terms energy: -131.029955 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.033 (S_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: 374 Temperature: 1.000000 Total energy: -302.860054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.860054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.909512 (E_RNA) where: Base-Base interactions energy: -173.346 where: short stacking energy: -88.748 Base-Backbone interact. energy: -0.600 local terms energy: -128.963851 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.049 (S_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: 374 Temperature: 1.050000 Total energy: -270.100075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.100075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.335236 (E_RNA) where: Base-Base interactions energy: -160.246 where: short stacking energy: -76.250 Base-Backbone interact. energy: 0.010 local terms energy: -110.098908 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -267.237294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.237294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.336860 (E_RNA) where: Base-Base interactions energy: -154.918 where: short stacking energy: -82.837 Base-Backbone interact. energy: -0.603 local terms energy: -111.815408 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.100 (S_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: 374 Temperature: 1.150000 Total energy: -260.393263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.393263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.737661 (E_RNA) where: Base-Base interactions energy: -157.332 where: short stacking energy: -79.782 Base-Backbone interact. energy: -0.330 local terms energy: -103.075404 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -222.796907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.796907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.095571 (E_RNA) where: Base-Base interactions energy: -138.589 where: short stacking energy: -69.319 Base-Backbone interact. energy: 1.460 local terms energy: -85.967059 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -245.677564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.677564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.743176 (E_RNA) where: Base-Base interactions energy: -150.830 where: short stacking energy: -75.138 Base-Backbone interact. energy: -0.579 local terms energy: -94.333821 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -238.720767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.720767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.814752 (E_RNA) where: Base-Base interactions energy: -150.029 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.057 local terms energy: -88.728451 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. 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: -220.495727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.495727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.700401 (E_RNA) where: Base-Base interactions energy: -135.698 where: short stacking energy: -53.404 Base-Backbone interact. energy: 1.048 local terms energy: -86.050899 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.205 (S_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: 375 Temperature: 0.900000 Total energy: -405.427784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.427784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.693431 (E_RNA) where: Base-Base interactions energy: -278.338 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.543 local terms energy: -126.812315 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -343.745113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.745113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.795499 (E_RNA) where: Base-Base interactions energy: -221.195 where: short stacking energy: -102.731 Base-Backbone interact. energy: -1.257 local terms energy: -121.342994 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.050 (S_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: 375 Temperature: 1.000000 Total energy: -319.711987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.711987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.714647 (E_RNA) where: Base-Base interactions energy: -193.404 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.342 local terms energy: -125.968563 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -285.263578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.263578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.608426 (E_RNA) where: Base-Base interactions energy: -166.404 where: short stacking energy: -89.696 Base-Backbone interact. energy: 4.334 local terms energy: -123.538860 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.345 (S_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: 375 Temperature: 1.100000 Total energy: -261.300644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.300644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.392259 (E_RNA) where: Base-Base interactions energy: -166.155 where: short stacking energy: -75.916 Base-Backbone interact. energy: 1.260 local terms energy: -96.497336 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 0.092 (S_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: 375 Temperature: 1.150000 Total energy: -275.778311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.778311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.255036 (E_RNA) where: Base-Base interactions energy: -168.832 where: short stacking energy: -87.499 Base-Backbone interact. energy: -0.207 local terms energy: -107.216683 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -238.737726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.737726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.697030 (E_RNA) where: Base-Base interactions energy: -138.357 where: short stacking energy: -66.299 Base-Backbone interact. energy: 0.081 local terms energy: -102.420378 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -234.928683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.928683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.259558 (E_RNA) where: Base-Base interactions energy: -144.741 where: short stacking energy: -63.590 Base-Backbone interact. energy: 0.730 local terms energy: -91.248325 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -233.446062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.446062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.929082 (E_RNA) where: Base-Base interactions energy: -134.293 where: short stacking energy: -70.169 Base-Backbone interact. energy: -0.097 local terms energy: -99.538640 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. 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: -224.629293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.629293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.657565 (E_RNA) where: Base-Base interactions energy: -130.296 where: short stacking energy: -56.739 Base-Backbone interact. energy: -0.536 local terms energy: -93.825184 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.028 (S_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: 376 Temperature: 0.900000 Total energy: -406.639657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.639657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.798293 (E_RNA) where: Base-Base interactions energy: -272.977 where: short stacking energy: -116.135 Base-Backbone interact. energy: -0.875 local terms energy: -132.946872 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -331.528086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.528086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.699830 (E_RNA) where: Base-Base interactions energy: -216.552 where: short stacking energy: -94.846 Base-Backbone interact. energy: -1.747 local terms energy: -113.400536 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.172 (S_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: 376 Temperature: 1.000000 Total energy: -325.077337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.077337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.127937 (E_RNA) where: Base-Base interactions energy: -188.175 where: short stacking energy: -95.071 Base-Backbone interact. energy: -0.206 local terms energy: -136.747275 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 0.051 (S_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: 376 Temperature: 1.050000 Total energy: -284.094532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.094532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.238531 (E_RNA) where: Base-Base interactions energy: -165.614 where: short stacking energy: -86.427 Base-Backbone interact. energy: -0.377 local terms energy: -118.247887 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -251.043042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.043042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.092358 (E_RNA) where: Base-Base interactions energy: -147.289 where: short stacking energy: -75.291 Base-Backbone interact. energy: -0.702 local terms energy: -103.100670 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -250.812341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.812341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.728193 (E_RNA) where: Base-Base interactions energy: -147.362 where: short stacking energy: -65.106 Base-Backbone interact. energy: -0.331 local terms energy: -104.035416 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -248.713921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.713921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.396116 (E_RNA) where: Base-Base interactions energy: -149.505 where: short stacking energy: -59.838 Base-Backbone interact. energy: -0.177 local terms energy: -99.714644 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. 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: -234.951009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.951009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.169513 (E_RNA) where: Base-Base interactions energy: -140.763 where: short stacking energy: -61.673 Base-Backbone interact. energy: -0.434 local terms energy: -93.972229 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -229.800045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.800045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.819945 (E_RNA) where: Base-Base interactions energy: -137.219 where: short stacking energy: -67.199 Base-Backbone interact. energy: -0.684 local terms energy: -91.917336 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. 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: -227.356587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.356587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.438229 (E_RNA) where: Base-Base interactions energy: -128.257 where: short stacking energy: -63.656 Base-Backbone interact. energy: -1.520 local terms energy: -98.661440 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 1.082 (S_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: 377 Temperature: 0.900000 Total energy: -392.146196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.146196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.480140 (E_RNA) where: Base-Base interactions energy: -265.466 where: short stacking energy: -107.982 Base-Backbone interact. energy: 1.046 local terms energy: -128.059602 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -352.176167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.176167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.346241 (E_RNA) where: Base-Base interactions energy: -210.813 where: short stacking energy: -117.162 Base-Backbone interact. energy: -0.238 local terms energy: -141.294884 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.170 (S_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: -323.606128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.606128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.774129 (E_RNA) where: Base-Base interactions energy: -212.518 where: short stacking energy: -98.066 Base-Backbone interact. energy: -0.189 local terms energy: -111.067365 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -283.323437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.323437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.340101 (E_RNA) where: Base-Base interactions energy: -160.499 where: short stacking energy: -75.470 Base-Backbone interact. energy: -0.282 local terms energy: -122.559009 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.017 (S_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: 377 Temperature: 1.100000 Total energy: -273.619160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.619160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.752490 (E_RNA) where: Base-Base interactions energy: -161.787 where: short stacking energy: -80.026 Base-Backbone interact. energy: -0.771 local terms energy: -111.193601 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -263.979600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.979600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.380242 (E_RNA) where: Base-Base interactions energy: -156.212 where: short stacking energy: -84.672 Base-Backbone interact. energy: 0.091 local terms energy: -108.259870 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -242.829953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.829953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.270463 (E_RNA) where: Base-Base interactions energy: -145.596 where: short stacking energy: -63.938 Base-Backbone interact. energy: -0.678 local terms energy: -96.996460 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -240.129602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.129602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.412847 (E_RNA) where: Base-Base interactions energy: -139.462 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.285 local terms energy: -100.666643 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.283 (S_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: 377 Temperature: 1.300000 Total energy: -226.594502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.594502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.752712 (E_RNA) where: Base-Base interactions energy: -141.990 where: short stacking energy: -72.323 Base-Backbone interact. energy: 0.283 local terms energy: -85.046384 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. 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: -235.388826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.388826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.690813 (E_RNA) where: Base-Base interactions energy: -134.796 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.296 local terms energy: -100.599393 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.302 (S_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: 378 Temperature: 0.900000 Total energy: -411.391260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.391260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.395373 (E_RNA) where: Base-Base interactions energy: -282.704 where: short stacking energy: -124.225 Base-Backbone interact. energy: -0.617 local terms energy: -128.074261 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -338.883126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.883126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.217228 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.045 local terms energy: -133.929741 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -334.127155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.127155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.340765 (E_RNA) where: Base-Base interactions energy: -204.071 where: short stacking energy: -106.493 Base-Backbone interact. energy: -0.129 local terms energy: -130.140823 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.214 (S_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: 378 Temperature: 1.050000 Total energy: -323.895426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.895426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.901994 (E_RNA) where: Base-Base interactions energy: -201.825 where: short stacking energy: -83.208 Base-Backbone interact. energy: -0.313 local terms energy: -121.763764 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.007 (S_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: 378 Temperature: 1.100000 Total energy: -253.760520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.760520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.150385 (E_RNA) where: Base-Base interactions energy: -147.743 where: short stacking energy: -75.447 Base-Backbone interact. energy: -0.881 local terms energy: -105.526914 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. 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: -252.174764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.174764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.188897 (E_RNA) where: Base-Base interactions energy: -145.266 where: short stacking energy: -70.963 Base-Backbone interact. energy: -0.296 local terms energy: -106.626705 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.014 (S_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: 378 Temperature: 1.200000 Total energy: -244.193058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.193058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.248396 (E_RNA) where: Base-Base interactions energy: -146.610 where: short stacking energy: -67.967 Base-Backbone interact. energy: -0.455 local terms energy: -97.183944 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -231.296702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.296702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.643293 (E_RNA) where: Base-Base interactions energy: -134.861 where: short stacking energy: -63.156 Base-Backbone interact. energy: -0.076 local terms energy: -96.705995 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. 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: -243.679322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.679322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.848373 (E_RNA) where: Base-Base interactions energy: -137.274 where: short stacking energy: -62.818 Base-Backbone interact. energy: -0.062 local terms energy: -106.512396 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.169 (S_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: 378 Temperature: 1.350000 Total energy: -228.668192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.668192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.724078 (E_RNA) where: Base-Base interactions energy: -136.534 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.082 local terms energy: -92.107876 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.056 (S_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: 379 Temperature: 0.900000 Total energy: -406.641817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.641817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.706400 (E_RNA) where: Base-Base interactions energy: -277.905 where: short stacking energy: -119.648 Base-Backbone interact. energy: -0.316 local terms energy: -128.485272 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -342.948038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.948038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.400681 (E_RNA) where: Base-Base interactions energy: -207.518 where: short stacking energy: -113.026 Base-Backbone interact. energy: -0.068 local terms energy: -135.815233 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -321.411052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.411052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.790311 (E_RNA) where: Base-Base interactions energy: -192.612 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.243 local terms energy: -128.935549 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -320.052728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.052728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.257415 (E_RNA) where: Base-Base interactions energy: -196.991 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.844 local terms energy: -122.422534 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.205 (S_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: 379 Temperature: 1.100000 Total energy: -266.510686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.510686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.572943 (E_RNA) where: Base-Base interactions energy: -149.134 where: short stacking energy: -84.526 Base-Backbone interact. energy: -0.031 local terms energy: -117.408096 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.062 (S_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: 379 Temperature: 1.150000 Total energy: -252.166339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.166339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.282011 (E_RNA) where: Base-Base interactions energy: -148.161 where: short stacking energy: -70.683 Base-Backbone interact. energy: -0.569 local terms energy: -103.551960 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -249.908826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.908826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.908826 (E_RNA) where: Base-Base interactions energy: -152.195 where: short stacking energy: -70.897 Base-Backbone interact. energy: -0.381 local terms energy: -97.333151 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -232.618785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.618785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.949469 (E_RNA) where: Base-Base interactions energy: -148.733 where: short stacking energy: -53.842 Base-Backbone interact. energy: -0.410 local terms energy: -83.806453 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -236.600271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.600271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.604361 (E_RNA) where: Base-Base interactions energy: -140.382 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.254 local terms energy: -95.967853 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.004 (S_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: 379 Temperature: 1.350000 Total energy: -212.546436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.546436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.698745 (E_RNA) where: Base-Base interactions energy: -125.054 where: short stacking energy: -46.791 Base-Backbone interact. energy: -0.129 local terms energy: -87.515544 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.152 (S_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: 380 Temperature: 0.900000 Total energy: -396.303364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.303364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.372706 (E_RNA) where: Base-Base interactions energy: -259.468 where: short stacking energy: -108.887 Base-Backbone interact. energy: -1.454 local terms energy: -135.450343 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -342.788796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.788796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.885092 (E_RNA) where: Base-Base interactions energy: -215.409 where: short stacking energy: -106.959 Base-Backbone interact. energy: -0.115 local terms energy: -127.360751 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.096 (S_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: -328.122176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.122176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.425366 (E_RNA) where: Base-Base interactions energy: -205.387 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.084 local terms energy: -122.953907 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -336.375666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.375666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.389414 (E_RNA) where: Base-Base interactions energy: -212.645 where: short stacking energy: -108.578 Base-Backbone interact. energy: -0.548 local terms energy: -123.196420 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.014 (S_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: 380 Temperature: 1.100000 Total energy: -250.284296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.284296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.545292 (E_RNA) where: Base-Base interactions energy: -136.616 where: short stacking energy: -66.897 Base-Backbone interact. energy: -2.783 local terms energy: -111.146685 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.261 (S_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: 380 Temperature: 1.150000 Total energy: -256.929359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.929359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.936827 (E_RNA) where: Base-Base interactions energy: -148.571 where: short stacking energy: -69.395 Base-Backbone interact. energy: 1.531 local terms energy: -109.896572 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -247.528674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.528674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.644658 (E_RNA) where: Base-Base interactions energy: -153.552 where: short stacking energy: -73.476 Base-Backbone interact. energy: -0.243 local terms energy: -93.850062 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -244.973672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.973672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.094640 (E_RNA) where: Base-Base interactions energy: -152.041 where: short stacking energy: -78.738 Base-Backbone interact. energy: -0.683 local terms energy: -92.371020 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.121 (S_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: 380 Temperature: 1.300000 Total energy: -232.084044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.084044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.084044 (E_RNA) where: Base-Base interactions energy: -139.424 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.157 local terms energy: -92.502421 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -221.711591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.711591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.826750 (E_RNA) where: Base-Base interactions energy: -134.512 where: short stacking energy: -50.680 Base-Backbone interact. energy: -1.845 local terms energy: -85.469884 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.115 (S_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: 381 Temperature: 0.900000 Total energy: -403.466564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.466564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.549241 (E_RNA) where: Base-Base interactions energy: -274.215 where: short stacking energy: -119.463 Base-Backbone interact. energy: -0.422 local terms energy: -128.911978 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -324.952081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.952081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.240587 (E_RNA) where: Base-Base interactions energy: -200.327 where: short stacking energy: -100.253 Base-Backbone interact. energy: -0.178 local terms energy: -124.735700 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 0.289 (S_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: -327.523818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.523818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.584451 (E_RNA) where: Base-Base interactions energy: -200.206 where: short stacking energy: -89.085 Base-Backbone interact. energy: -1.143 local terms energy: -126.235631 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -318.095318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.095318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.133678 (E_RNA) where: Base-Base interactions energy: -195.484 where: short stacking energy: -99.997 Base-Backbone interact. energy: -2.498 local terms energy: -120.151778 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.038 (S_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: 381 Temperature: 1.100000 Total energy: -272.399009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.399009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.809733 (E_RNA) where: Base-Base interactions energy: -159.433 where: short stacking energy: -93.098 Base-Backbone interact. energy: -0.202 local terms energy: -113.174687 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -260.922885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.922885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.216444 (E_RNA) where: Base-Base interactions energy: -160.851 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.315 local terms energy: -100.050466 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 0.294 (S_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: 381 Temperature: 1.200000 Total energy: -236.220056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.220056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.337295 (E_RNA) where: Base-Base interactions energy: -134.014 where: short stacking energy: -67.170 Base-Backbone interact. energy: -0.173 local terms energy: -102.150961 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -229.616294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.616294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.646005 (E_RNA) where: Base-Base interactions energy: -140.209 where: short stacking energy: -71.016 Base-Backbone interact. energy: 2.670 local terms energy: -92.106283 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. 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: -227.628339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.628339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.940584 (E_RNA) where: Base-Base interactions energy: -134.845 where: short stacking energy: -58.217 Base-Backbone interact. energy: -0.851 local terms energy: -92.244102 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. 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: -211.150090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.150090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.273780 (E_RNA) where: Base-Base interactions energy: -128.021 where: short stacking energy: -51.388 Base-Backbone interact. energy: -0.671 local terms energy: -82.582122 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 0.124 (S_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: 382 Temperature: 0.900000 Total energy: -399.162570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.162570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.164289 (E_RNA) where: Base-Base interactions energy: -266.616 where: short stacking energy: -123.387 Base-Backbone interact. energy: -1.183 local terms energy: -131.364885 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -351.620478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.620478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.784539 (E_RNA) where: Base-Base interactions energy: -219.092 where: short stacking energy: -117.100 Base-Backbone interact. energy: 0.986 local terms energy: -133.678160 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.164 (S_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: -330.264210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.264210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.307794 (E_RNA) where: Base-Base interactions energy: -207.722 where: short stacking energy: -94.532 Base-Backbone interact. energy: -1.110 local terms energy: -121.475822 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -298.536625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.536625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.567292 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -103.382 Base-Backbone interact. energy: -0.070 local terms energy: -111.628403 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.031 (S_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: 382 Temperature: 1.100000 Total energy: -270.847131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.847131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.987112 (E_RNA) where: Base-Base interactions energy: -157.198 where: short stacking energy: -84.857 Base-Backbone interact. energy: 0.420 local terms energy: -114.209168 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. 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: -265.475275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.475275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.475275 (E_RNA) where: Base-Base interactions energy: -162.257 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.182 local terms energy: -103.035521 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -254.755931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.755931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.943367 (E_RNA) where: Base-Base interactions energy: -149.141 where: short stacking energy: -75.413 Base-Backbone interact. energy: -0.164 local terms energy: -105.638314 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -234.203226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.203226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.324975 (E_RNA) where: Base-Base interactions energy: -143.527 where: short stacking energy: -68.353 Base-Backbone interact. energy: -1.400 local terms energy: -89.397819 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. 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: -217.577850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.577850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.680950 (E_RNA) where: Base-Base interactions energy: -123.507 where: short stacking energy: -55.882 Base-Backbone interact. energy: -0.233 local terms energy: -93.940581 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. 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: -216.853355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.853355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.059295 (E_RNA) where: Base-Base interactions energy: -134.049 where: short stacking energy: -60.260 Base-Backbone interact. energy: 0.384 local terms energy: -83.394885 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.206 (S_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: 383 Temperature: 0.900000 Total energy: -410.169889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.169889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.585765 (E_RNA) where: Base-Base interactions energy: -277.877 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.975 local terms energy: -131.734253 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. 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: -330.654444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.654444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.715182 (E_RNA) where: Base-Base interactions energy: -206.009 where: short stacking energy: -102.055 Base-Backbone interact. energy: -0.505 local terms energy: -124.200592 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.061 (S_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: 383 Temperature: 1.000000 Total energy: -324.539697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.539697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.539697 (E_RNA) where: Base-Base interactions energy: -194.656 where: short stacking energy: -103.143 Base-Backbone interact. energy: -0.423 local terms energy: -129.460442 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -283.971031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.971031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.027794 (E_RNA) where: Base-Base interactions energy: -170.088 where: short stacking energy: -90.754 Base-Backbone interact. energy: -0.072 local terms energy: -113.867835 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.057 (S_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: 383 Temperature: 1.100000 Total energy: -285.422431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.422431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.461238 (E_RNA) where: Base-Base interactions energy: -159.663 where: short stacking energy: -80.088 Base-Backbone interact. energy: -0.122 local terms energy: -125.676322 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. 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: -266.384458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.384458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.454009 (E_RNA) where: Base-Base interactions energy: -165.807 where: short stacking energy: -75.646 Base-Backbone interact. energy: 1.045 local terms energy: -101.692022 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.070 (S_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: 383 Temperature: 1.200000 Total energy: -241.252879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.252879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.604619 (E_RNA) where: Base-Base interactions energy: -131.146 where: short stacking energy: -63.541 Base-Backbone interact. energy: -0.085 local terms energy: -110.373900 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -238.943604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.943604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.076717 (E_RNA) where: Base-Base interactions energy: -145.410 where: short stacking energy: -64.808 Base-Backbone interact. energy: -0.631 local terms energy: -93.036264 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.133 (S_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: 383 Temperature: 1.300000 Total energy: -239.060412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.060412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.264930 (E_RNA) where: Base-Base interactions energy: -150.937 where: short stacking energy: -68.732 Base-Backbone interact. energy: -1.674 local terms energy: -86.653883 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. 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: -212.131194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.131194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.162084 (E_RNA) where: Base-Base interactions energy: -128.342 where: short stacking energy: -52.745 Base-Backbone interact. energy: -0.106 local terms energy: -83.713778 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 0.031 (S_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: 384 Temperature: 0.900000 Total energy: -413.797237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.797237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.834928 (E_RNA) where: Base-Base interactions energy: -275.107 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.740 local terms energy: -137.987559 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. 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: -334.247010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.247010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.371500 (E_RNA) where: Base-Base interactions energy: -205.430 where: short stacking energy: -87.942 Base-Backbone interact. energy: -0.824 local terms energy: -128.117863 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -303.097142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.097142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.249578 (E_RNA) where: Base-Base interactions energy: -177.756 where: short stacking energy: -99.549 Base-Backbone interact. energy: -0.872 local terms energy: -124.620964 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.152 (S_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: 384 Temperature: 1.050000 Total energy: -290.366924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.366924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.385845 (E_RNA) where: Base-Base interactions energy: -175.262 where: short stacking energy: -84.782 Base-Backbone interact. energy: 0.617 local terms energy: -115.740616 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -257.899263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.899263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.108130 (E_RNA) where: Base-Base interactions energy: -149.392 where: short stacking energy: -73.591 Base-Backbone interact. energy: -0.267 local terms energy: -108.449633 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.209 (S_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: 384 Temperature: 1.150000 Total energy: -253.654101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.654101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.143864 (E_RNA) where: Base-Base interactions energy: -152.502 where: short stacking energy: -77.018 Base-Backbone interact. energy: -0.308 local terms energy: -101.334193 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -238.308837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.308837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.526841 (E_RNA) where: Base-Base interactions energy: -142.972 where: short stacking energy: -59.394 Base-Backbone interact. energy: 0.129 local terms energy: -95.684213 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -237.653066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.653066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.928556 (E_RNA) where: Base-Base interactions energy: -148.367 where: short stacking energy: -77.987 Base-Backbone interact. energy: -0.140 local terms energy: -89.422078 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.275 (S_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: 384 Temperature: 1.300000 Total energy: -229.845058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.845058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.123601 (E_RNA) where: Base-Base interactions energy: -126.237 where: short stacking energy: -63.968 Base-Backbone interact. energy: -1.006 local terms energy: -102.880069 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -224.871609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.871609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.029950 (E_RNA) where: Base-Base interactions energy: -131.184 where: short stacking energy: -60.278 Base-Backbone interact. energy: -0.310 local terms energy: -93.536470 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.158 (S_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: 385 Temperature: 0.900000 Total energy: -396.527446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.527446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.185568 (E_RNA) where: Base-Base interactions energy: -260.867 where: short stacking energy: -116.673 Base-Backbone interact. energy: 1.318 local terms energy: -137.636790 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. 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: -337.419185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.419185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.469705 (E_RNA) where: Base-Base interactions energy: -220.576 where: short stacking energy: -93.998 Base-Backbone interact. energy: -0.176 local terms energy: -116.717915 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -286.671677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.671677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.961772 (E_RNA) where: Base-Base interactions energy: -162.414 where: short stacking energy: -90.593 Base-Backbone interact. energy: -0.063 local terms energy: -124.485221 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -274.627705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.627705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.627705 (E_RNA) where: Base-Base interactions energy: -171.815 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.154 local terms energy: -102.659093 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -14.353 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: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -282.302836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.302836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.385647 (E_RNA) where: Base-Base interactions energy: -169.888 where: short stacking energy: -94.231 Base-Backbone interact. energy: -0.087 local terms energy: -112.410295 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -256.739579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.739579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.634499 (E_RNA) where: Base-Base interactions energy: -149.575 where: short stacking energy: -76.549 Base-Backbone interact. energy: -0.463 local terms energy: -107.596542 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -242.855062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.855062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.032388 (E_RNA) where: Base-Base interactions energy: -138.113 where: short stacking energy: -73.336 Base-Backbone interact. energy: -0.111 local terms energy: -104.808583 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -235.351929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.351929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.732181 (E_RNA) where: Base-Base interactions energy: -141.012 where: short stacking energy: -72.721 Base-Backbone interact. energy: -0.115 local terms energy: -94.605380 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.380 (S_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: 385 Temperature: 1.300000 Total energy: -223.985656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.985656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.156604 (E_RNA) where: Base-Base interactions energy: -135.973 where: short stacking energy: -66.184 Base-Backbone interact. energy: 0.502 local terms energy: -88.685552 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -213.040510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.040510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.166149 (E_RNA) where: Base-Base interactions energy: -129.624 where: short stacking energy: -51.049 Base-Backbone interact. energy: -0.279 local terms energy: -83.263012 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.126 (S_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: 386 Temperature: 0.900000 Total energy: -392.256291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.256291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317881 (E_RNA) where: Base-Base interactions energy: -262.978 where: short stacking energy: -104.531 Base-Backbone interact. energy: -0.840 local terms energy: -128.499587 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -367.809198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.809198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.045329 (E_RNA) where: Base-Base interactions energy: -240.285 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.697 local terms energy: -127.063638 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -301.490579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.490579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.712401 (E_RNA) where: Base-Base interactions energy: -180.673 where: short stacking energy: -86.123 Base-Backbone interact. energy: 0.709 local terms energy: -121.749252 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -277.514036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.514036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.808350 (E_RNA) where: Base-Base interactions energy: -166.544 where: short stacking energy: -85.009 Base-Backbone interact. energy: -0.394 local terms energy: -110.870424 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.294 (S_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: 386 Temperature: 1.100000 Total energy: -272.350000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.350000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.431086 (E_RNA) where: Base-Base interactions energy: -167.529 where: short stacking energy: -71.506 Base-Backbone interact. energy: -0.718 local terms energy: -104.183442 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -10.852 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -259.625911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.625911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.833996 (E_RNA) where: Base-Base interactions energy: -154.836 where: short stacking energy: -80.558 Base-Backbone interact. energy: -0.169 local terms energy: -104.829568 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.208 (S_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: 386 Temperature: 1.200000 Total energy: -237.041928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.041928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.205344 (E_RNA) where: Base-Base interactions energy: -143.974 where: short stacking energy: -72.647 Base-Backbone interact. energy: -0.586 local terms energy: -92.645344 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.163 (S_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: 386 Temperature: 1.250000 Total energy: -237.578942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.578942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.746282 (E_RNA) where: Base-Base interactions energy: -145.555 where: short stacking energy: -66.015 Base-Backbone interact. energy: -1.354 local terms energy: -90.837711 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. 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: -229.240341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.240341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.418162 (E_RNA) where: Base-Base interactions energy: -136.493 where: short stacking energy: -61.858 Base-Backbone interact. energy: -0.267 local terms energy: -92.658048 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.178 (S_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: 386 Temperature: 1.350000 Total energy: -218.109428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.109428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.138956 (E_RNA) where: Base-Base interactions energy: -131.044 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.405 local terms energy: -86.689634 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.030 (S_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: 387 Temperature: 0.900000 Total energy: -406.752475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.752475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.879333 (E_RNA) where: Base-Base interactions energy: -270.313 where: short stacking energy: -125.500 Base-Backbone interact. energy: -1.951 local terms energy: -134.615963 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -364.628258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.628258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.782032 (E_RNA) where: Base-Base interactions energy: -234.425 where: short stacking energy: -112.307 Base-Backbone interact. energy: -1.062 local terms energy: -129.295162 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -311.055743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.055743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.388030 (E_RNA) where: Base-Base interactions energy: -187.903 where: short stacking energy: -85.971 Base-Backbone interact. energy: 0.271 local terms energy: -123.755999 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.332 (S_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: 387 Temperature: 1.050000 Total energy: -276.219794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.219794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.386242 (E_RNA) where: Base-Base interactions energy: -174.298 where: short stacking energy: -75.206 Base-Backbone interact. energy: -0.643 local terms energy: -101.446134 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -278.500630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.500630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.118074 (E_RNA) where: Base-Base interactions energy: -170.289 where: short stacking energy: -80.765 Base-Backbone interact. energy: -0.245 local terms energy: -108.584594 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -265.066955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.066955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.421114 (E_RNA) where: Base-Base interactions energy: -152.722 where: short stacking energy: -88.638 Base-Backbone interact. energy: -0.124 local terms energy: -112.575207 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.354 (S_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: 387 Temperature: 1.200000 Total energy: -249.552373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.552373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.562702 (E_RNA) where: Base-Base interactions energy: -146.254 where: short stacking energy: -63.585 Base-Backbone interact. energy: -0.190 local terms energy: -103.118429 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.010 (S_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: 387 Temperature: 1.250000 Total energy: -235.977993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.977993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.624941 (E_RNA) where: Base-Base interactions energy: -136.835 where: short stacking energy: -66.971 Base-Backbone interact. energy: -0.565 local terms energy: -99.224786 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. 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: -241.558380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.558380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.830446 (E_RNA) where: Base-Base interactions energy: -142.377 where: short stacking energy: -57.293 Base-Backbone interact. energy: 1.015 local terms energy: -100.468786 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -13.096 Dist. restrs. and SS energy: 0.272 (S_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: 387 Temperature: 1.350000 Total energy: -216.417773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.417773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.487616 (E_RNA) where: Base-Base interactions energy: -127.539 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.408 local terms energy: -88.541228 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.070 (S_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: 388 Temperature: 0.900000 Total energy: -403.083650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.083650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.491447 (E_RNA) where: Base-Base interactions energy: -275.999 where: short stacking energy: -106.248 Base-Backbone interact. energy: 1.826 local terms energy: -129.318620 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -349.240497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.240497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.712564 (E_RNA) where: Base-Base interactions energy: -215.819 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.479 local terms energy: -133.414575 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -320.048101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.048101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.321771 (E_RNA) where: Base-Base interactions energy: -196.620 where: short stacking energy: -96.899 Base-Backbone interact. energy: -0.640 local terms energy: -123.061232 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.274 (S_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: 388 Temperature: 1.050000 Total energy: -278.081773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.081773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.321039 (E_RNA) where: Base-Base interactions energy: -164.224 where: short stacking energy: -89.589 Base-Backbone interact. energy: -0.536 local terms energy: -113.560934 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -275.311194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.311194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.348449 (E_RNA) where: Base-Base interactions energy: -166.559 where: short stacking energy: -78.967 Base-Backbone interact. energy: -0.180 local terms energy: -108.608851 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -270.276005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.276005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.367741 (E_RNA) where: Base-Base interactions energy: -160.978 where: short stacking energy: -88.049 Base-Backbone interact. energy: -1.019 local terms energy: -108.370155 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 0.092 (S_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: 388 Temperature: 1.200000 Total energy: -255.659109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.659109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.784102 (E_RNA) where: Base-Base interactions energy: -163.112 where: short stacking energy: -71.534 Base-Backbone interact. energy: -0.569 local terms energy: -92.102834 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.125 (S_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: 388 Temperature: 1.250000 Total energy: -229.456645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.456645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.482720 (E_RNA) where: Base-Base interactions energy: -126.951 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.831 local terms energy: -101.700482 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.026 (S_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: 388 Temperature: 1.300000 Total energy: -227.078924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.078924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.295637 (E_RNA) where: Base-Base interactions energy: -137.000 where: short stacking energy: -60.221 Base-Backbone interact. energy: -0.297 local terms energy: -89.998403 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. 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: -225.233208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.233208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.418853 (E_RNA) where: Base-Base interactions energy: -133.871 where: short stacking energy: -56.870 Base-Backbone interact. energy: 0.933 local terms energy: -92.480803 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.186 (S_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: 389 Temperature: 0.900000 Total energy: -400.720780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.720780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.778251 (E_RNA) where: Base-Base interactions energy: -265.863 where: short stacking energy: -115.408 Base-Backbone interact. energy: -1.400 local terms energy: -133.515339 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -360.991495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.991495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.047816 (E_RNA) where: Base-Base interactions energy: -219.573 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.040 local terms energy: -141.435064 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.056 (S_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: 389 Temperature: 1.000000 Total energy: -346.665662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.665662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.286682 (E_RNA) where: Base-Base interactions energy: -225.922 where: short stacking energy: -98.103 Base-Backbone interact. energy: 0.347 local terms energy: -121.712074 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -275.365443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.365443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.694235 (E_RNA) where: Base-Base interactions energy: -161.914 where: short stacking energy: -92.129 Base-Backbone interact. energy: -0.532 local terms energy: -113.248205 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.329 (S_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: 389 Temperature: 1.100000 Total energy: -254.457841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.457841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.639285 (E_RNA) where: Base-Base interactions energy: -148.084 where: short stacking energy: -71.575 Base-Backbone interact. energy: -0.828 local terms energy: -105.727011 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -292.109276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.109276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.235761 (E_RNA) where: Base-Base interactions energy: -174.700 where: short stacking energy: -96.742 Base-Backbone interact. energy: -0.502 local terms energy: -117.034573 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.126 (S_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: 389 Temperature: 1.200000 Total energy: -242.563915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.563915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.130718 (E_RNA) where: Base-Base interactions energy: -144.439 where: short stacking energy: -80.527 Base-Backbone interact. energy: -0.057 local terms energy: -98.634505 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.567 (S_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: 389 Temperature: 1.250000 Total energy: -237.299457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.299457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.459717 (E_RNA) where: Base-Base interactions energy: -137.880 where: short stacking energy: -67.653 Base-Backbone interact. energy: 2.173 local terms energy: -101.753168 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.160 (S_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: 389 Temperature: 1.300000 Total energy: -211.615812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.615812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.916084 (E_RNA) where: Base-Base interactions energy: -116.875 where: short stacking energy: -44.725 Base-Backbone interact. energy: -1.052 local terms energy: -93.989375 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. 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: -222.246480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.246480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.515453 (E_RNA) where: Base-Base interactions energy: -122.682 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.476 local terms energy: -99.358036 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.269 (S_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: 390 Temperature: 0.900000 Total energy: -400.721024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.721024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.750088 (E_RNA) where: Base-Base interactions energy: -268.709 where: short stacking energy: -109.846 Base-Backbone interact. energy: -1.238 local terms energy: -130.803848 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -328.545037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.545037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.593130 (E_RNA) where: Base-Base interactions energy: -202.219 where: short stacking energy: -98.059 Base-Backbone interact. energy: -0.227 local terms energy: -126.147029 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.048 (S_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: 390 Temperature: 1.000000 Total energy: -349.406743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.406743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.021297 (E_RNA) where: Base-Base interactions energy: -229.747 where: short stacking energy: -110.748 Base-Backbone interact. energy: -0.201 local terms energy: -120.073586 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -284.482429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.482429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.694203 (E_RNA) where: Base-Base interactions energy: -166.614 where: short stacking energy: -88.303 Base-Backbone interact. energy: -0.356 local terms energy: -117.723781 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -262.626118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.626118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.713020 (E_RNA) where: Base-Base interactions energy: -156.501 where: short stacking energy: -71.041 Base-Backbone interact. energy: -0.402 local terms energy: -105.810604 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -261.061954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.061954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.183232 (E_RNA) where: Base-Base interactions energy: -168.655 where: short stacking energy: -72.901 Base-Backbone interact. energy: -1.798 local terms energy: -90.730887 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -255.468294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.468294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.644257 (E_RNA) where: Base-Base interactions energy: -148.910 where: short stacking energy: -73.803 Base-Backbone interact. energy: -1.009 local terms energy: -105.725209 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -238.488686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.488686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.628123 (E_RNA) where: Base-Base interactions energy: -127.829 where: short stacking energy: -65.796 Base-Backbone interact. energy: -0.267 local terms energy: -110.532650 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -236.021773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.021773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.163316 (E_RNA) where: Base-Base interactions energy: -128.803 where: short stacking energy: -54.713 Base-Backbone interact. energy: -0.634 local terms energy: -106.726348 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -225.690466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.690466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.524123 (E_RNA) where: Base-Base interactions energy: -128.995 where: short stacking energy: -53.893 Base-Backbone interact. energy: -0.429 local terms energy: -97.100464 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 0.834 (S_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: 391 Temperature: 0.900000 Total energy: -400.831392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.831392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.129743 (E_RNA) where: Base-Base interactions energy: -273.779 where: short stacking energy: -114.770 Base-Backbone interact. energy: -1.010 local terms energy: -126.340040 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -360.871176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.871176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.917158 (E_RNA) where: Base-Base interactions energy: -230.774 where: short stacking energy: -113.880 Base-Backbone interact. energy: -0.360 local terms energy: -129.782932 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -320.688744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.688744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.922523 (E_RNA) where: Base-Base interactions energy: -200.297 where: short stacking energy: -100.666 Base-Backbone interact. energy: -0.236 local terms energy: -120.390239 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -290.044028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.044028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.151146 (E_RNA) where: Base-Base interactions energy: -171.059 where: short stacking energy: -91.812 Base-Backbone interact. energy: 1.137 local terms energy: -120.228442 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. 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: -256.991041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.991041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.147857 (E_RNA) where: Base-Base interactions energy: -163.815 where: short stacking energy: -75.176 Base-Backbone interact. energy: -0.248 local terms energy: -93.084780 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.157 (S_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: 391 Temperature: 1.150000 Total energy: -255.131525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.131525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.504927 (E_RNA) where: Base-Base interactions energy: -146.831 where: short stacking energy: -69.856 Base-Backbone interact. energy: -0.240 local terms energy: -108.433854 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -271.934894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.934894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.098402 (E_RNA) where: Base-Base interactions energy: -165.832 where: short stacking energy: -90.104 Base-Backbone interact. energy: -0.062 local terms energy: -106.204651 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -231.128214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.128214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.312470 (E_RNA) where: Base-Base interactions energy: -131.949 where: short stacking energy: -55.091 Base-Backbone interact. energy: -1.498 local terms energy: -97.864968 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -226.585905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.585905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.767805 (E_RNA) where: Base-Base interactions energy: -142.676 where: short stacking energy: -68.909 Base-Backbone interact. energy: -0.218 local terms energy: -83.874044 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -214.952249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.952249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.387899 (E_RNA) where: Base-Base interactions energy: -132.681 where: short stacking energy: -64.043 Base-Backbone interact. energy: -0.977 local terms energy: -81.729896 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.436 (S_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: 392 Temperature: 0.900000 Total energy: -405.123079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.123079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.202149 (E_RNA) where: Base-Base interactions energy: -270.575 where: short stacking energy: -107.670 Base-Backbone interact. energy: -0.883 local terms energy: -133.743973 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -357.771388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.771388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.016114 (E_RNA) where: Base-Base interactions energy: -236.480 where: short stacking energy: -103.383 Base-Backbone interact. energy: 0.333 local terms energy: -121.869437 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -290.189355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.189355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.493371 (E_RNA) where: Base-Base interactions energy: -174.960 where: short stacking energy: -82.714 Base-Backbone interact. energy: 1.295 local terms energy: -116.827608 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -325.866684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.866684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.087745 (E_RNA) where: Base-Base interactions energy: -191.789 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.363 local terms energy: -133.935154 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.221 (S_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: 392 Temperature: 1.100000 Total energy: -289.175997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.175997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.259363 (E_RNA) where: Base-Base interactions energy: -168.162 where: short stacking energy: -85.415 Base-Backbone interact. energy: -0.307 local terms energy: -120.790339 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. 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: -261.314764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.314764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.789157 (E_RNA) where: Base-Base interactions energy: -153.316 where: short stacking energy: -83.559 Base-Backbone interact. energy: -0.151 local terms energy: -108.322197 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -248.799487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.799487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.911068 (E_RNA) where: Base-Base interactions energy: -145.779 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.320 local terms energy: -102.812053 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -241.845601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.845601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.849884 (E_RNA) where: Base-Base interactions energy: -142.771 where: short stacking energy: -67.803 Base-Backbone interact. energy: -1.093 local terms energy: -97.986619 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -228.216235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.216235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.440516 (E_RNA) where: Base-Base interactions energy: -132.003 where: short stacking energy: -61.205 Base-Backbone interact. energy: -1.231 local terms energy: -95.206192 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -217.453476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.453476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.623696 (E_RNA) where: Base-Base interactions energy: -126.757 where: short stacking energy: -56.732 Base-Backbone interact. energy: -0.185 local terms energy: -90.682003 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.170 (S_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: 393 Temperature: 0.900000 Total energy: -399.831404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.831404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.936468 (E_RNA) where: Base-Base interactions energy: -268.516 where: short stacking energy: -104.374 Base-Backbone interact. energy: -0.808 local terms energy: -130.612360 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -344.734612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.734612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.841438 (E_RNA) where: Base-Base interactions energy: -227.098 where: short stacking energy: -105.757 Base-Backbone interact. energy: -0.215 local terms energy: -117.529060 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -300.821728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.821728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.925646 (E_RNA) where: Base-Base interactions energy: -192.757 where: short stacking energy: -87.927 Base-Backbone interact. energy: 1.761 local terms energy: -109.929951 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. 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: -308.571477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.571477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.046423 (E_RNA) where: Base-Base interactions energy: -191.341 where: short stacking energy: -90.735 Base-Backbone interact. energy: -0.238 local terms energy: -117.467910 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -298.981263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.981263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.758233 (E_RNA) where: Base-Base interactions energy: -193.348 where: short stacking energy: -82.939 Base-Backbone interact. energy: -0.371 local terms energy: -106.039320 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.777 (S_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: 393 Temperature: 1.150000 Total energy: -253.657694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.657694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.777220 (E_RNA) where: Base-Base interactions energy: -146.463 where: short stacking energy: -80.940 Base-Backbone interact. energy: -1.105 local terms energy: -106.208597 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -248.288887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.288887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.288887 (E_RNA) where: Base-Base interactions energy: -157.504 where: short stacking energy: -60.143 Base-Backbone interact. energy: -1.062 local terms energy: -89.723171 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -220.780350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.780350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.087400 (E_RNA) where: Base-Base interactions energy: -134.950 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.931 local terms energy: -85.206347 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -9.340 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -233.153124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.153124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.318696 (E_RNA) where: Base-Base interactions energy: -142.469 where: short stacking energy: -60.492 Base-Backbone interact. energy: -0.869 local terms energy: -90.981480 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -221.811562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.811562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.066505 (E_RNA) where: Base-Base interactions energy: -127.267 where: short stacking energy: -50.705 Base-Backbone interact. energy: 0.339 local terms energy: -95.138504 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.255 (S_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: 394 Temperature: 0.900000 Total energy: -410.356188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.356188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.503255 (E_RNA) where: Base-Base interactions energy: -277.159 where: short stacking energy: -120.611 Base-Backbone interact. energy: 0.386 local terms energy: -133.730789 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. 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: -357.507532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.507532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142142 (E_RNA) where: Base-Base interactions energy: -227.520 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.209 local terms energy: -130.412560 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -322.595360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.595360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.941385 (E_RNA) where: Base-Base interactions energy: -189.639 where: short stacking energy: -102.837 Base-Backbone interact. energy: -0.491 local terms energy: -132.811227 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -289.152117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.152117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.180689 (E_RNA) where: Base-Base interactions energy: -178.987 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.176 local terms energy: -110.017657 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -264.153161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.153161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.286956 (E_RNA) where: Base-Base interactions energy: -140.083 where: short stacking energy: -75.630 Base-Backbone interact. energy: -0.251 local terms energy: -123.953446 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.134 (S_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: 394 Temperature: 1.150000 Total energy: -262.467921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.467921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.547425 (E_RNA) where: Base-Base interactions energy: -147.543 where: short stacking energy: -72.428 Base-Backbone interact. energy: -0.765 local terms energy: -114.239475 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -246.034113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.034113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.055766 (E_RNA) where: Base-Base interactions energy: -140.854 where: short stacking energy: -68.782 Base-Backbone interact. energy: 1.980 local terms energy: -107.182078 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -236.719125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.719125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.789992 (E_RNA) where: Base-Base interactions energy: -148.094 where: short stacking energy: -72.611 Base-Backbone interact. energy: -0.213 local terms energy: -88.482712 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -217.190240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.190240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.635798 (E_RNA) where: Base-Base interactions energy: -132.273 where: short stacking energy: -62.688 Base-Backbone interact. energy: 0.347 local terms energy: -85.709335 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -223.997530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.997530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.190010 (E_RNA) where: Base-Base interactions energy: -128.581 where: short stacking energy: -54.138 Base-Backbone interact. energy: 2.343 local terms energy: -97.952362 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.192 (S_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: 395 Temperature: 0.900000 Total energy: -398.226833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.226833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.401614 (E_RNA) where: Base-Base interactions energy: -270.752 where: short stacking energy: -106.243 Base-Backbone interact. energy: -1.277 local terms energy: -126.372565 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -366.831873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.831873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.108750 (E_RNA) where: Base-Base interactions energy: -233.493 where: short stacking energy: -106.155 Base-Backbone interact. energy: -1.072 local terms energy: -132.544644 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -322.595886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.595886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.782363 (E_RNA) where: Base-Base interactions energy: -192.515 where: short stacking energy: -102.562 Base-Backbone interact. energy: 1.382 local terms energy: -131.649263 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.186 (S_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: 395 Temperature: 1.050000 Total energy: -282.593187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.593187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.749645 (E_RNA) where: Base-Base interactions energy: -165.428 where: short stacking energy: -93.504 Base-Backbone interact. energy: 1.048 local terms energy: -118.369686 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.156 (S_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: 395 Temperature: 1.100000 Total energy: -247.637470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.637470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.702314 (E_RNA) where: Base-Base interactions energy: -138.603 where: short stacking energy: -69.244 Base-Backbone interact. energy: -0.751 local terms energy: -108.347863 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. 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: -276.943127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.943127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.090956 (E_RNA) where: Base-Base interactions energy: -171.316 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.115 local terms energy: -105.660494 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -245.188801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.188801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.394734 (E_RNA) where: Base-Base interactions energy: -148.663 where: short stacking energy: -65.076 Base-Backbone interact. energy: -0.444 local terms energy: -96.287393 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -237.428103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.428103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.667752 (E_RNA) where: Base-Base interactions energy: -142.298 where: short stacking energy: -75.853 Base-Backbone interact. energy: 0.596 local terms energy: -95.965367 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -12.212 Dist. restrs. and SS energy: 0.240 (S_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: 395 Temperature: 1.300000 Total energy: -229.076899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.076899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.168283 (E_RNA) where: Base-Base interactions energy: -140.757 where: short stacking energy: -59.148 Base-Backbone interact. energy: 1.957 local terms energy: -90.368449 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -227.894010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.894010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.958439 (E_RNA) where: Base-Base interactions energy: -131.592 where: short stacking energy: -60.849 Base-Backbone interact. energy: -0.063 local terms energy: -96.303134 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.064 (S_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: 396 Temperature: 0.900000 Total energy: -406.157709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.157709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.572973 (E_RNA) where: Base-Base interactions energy: -275.687 where: short stacking energy: -114.523 Base-Backbone interact. energy: 0.161 local terms energy: -131.047124 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -361.030475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.030475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.039790 (E_RNA) where: Base-Base interactions energy: -226.607 where: short stacking energy: -104.463 Base-Backbone interact. energy: -0.406 local terms energy: -134.027233 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -320.888988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.888988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.390152 (E_RNA) where: Base-Base interactions energy: -191.463 where: short stacking energy: -92.953 Base-Backbone interact. energy: -0.244 local terms energy: -129.682414 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.501 (S_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: 396 Temperature: 1.050000 Total energy: -283.359496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.359496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.717311 (E_RNA) where: Base-Base interactions energy: -165.048 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.082 local terms energy: -118.587600 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. 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: -291.542409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.542409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.069392 (E_RNA) where: Base-Base interactions energy: -170.253 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.396 local terms energy: -121.420823 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.527 (S_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: 396 Temperature: 1.150000 Total energy: -257.992949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.992949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.459569 (E_RNA) where: Base-Base interactions energy: -150.811 where: short stacking energy: -74.527 Base-Backbone interact. energy: -0.441 local terms energy: -107.207326 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -259.080107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.080107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.080107 (E_RNA) where: Base-Base interactions energy: -156.635 where: short stacking energy: -84.534 Base-Backbone interact. energy: -1.412 local terms energy: -101.032336 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -233.885665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.885665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.181410 (E_RNA) where: Base-Base interactions energy: -125.525 where: short stacking energy: -56.955 Base-Backbone interact. energy: -0.185 local terms energy: -108.471582 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -14.500 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -227.553248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.553248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.599404 (E_RNA) where: Base-Base interactions energy: -125.883 where: short stacking energy: -56.791 Base-Backbone interact. energy: -1.579 local terms energy: -100.137705 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.046 (S_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: 396 Temperature: 1.350000 Total energy: -210.485337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.485337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.606353 (E_RNA) where: Base-Base interactions energy: -126.050 where: short stacking energy: -51.545 Base-Backbone interact. energy: -0.047 local terms energy: -84.509242 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.121 (S_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: 397 Temperature: 0.900000 Total energy: -414.900576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.900576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.939660 (E_RNA) where: Base-Base interactions energy: -280.554 where: short stacking energy: -121.302 Base-Backbone interact. energy: -0.360 local terms energy: -134.025850 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -363.873500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.873500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.947272 (E_RNA) where: Base-Base interactions energy: -231.921 where: short stacking energy: -104.292 Base-Backbone interact. energy: -0.361 local terms energy: -131.665902 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -330.163850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.163850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.625278 (E_RNA) where: Base-Base interactions energy: -200.911 where: short stacking energy: -104.611 Base-Backbone interact. energy: -0.466 local terms energy: -129.247609 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.461 (S_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: 397 Temperature: 1.050000 Total energy: -295.251639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.251639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.529338 (E_RNA) where: Base-Base interactions energy: -185.618 where: short stacking energy: -91.631 Base-Backbone interact. energy: -0.159 local terms energy: -109.752869 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. 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: -271.967888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.967888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.182519 (E_RNA) where: Base-Base interactions energy: -161.687 where: short stacking energy: -82.721 Base-Backbone interact. energy: -1.220 local terms energy: -109.275486 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -252.955205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.955205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.377393 (E_RNA) where: Base-Base interactions energy: -142.699 where: short stacking energy: -73.230 Base-Backbone interact. energy: -0.720 local terms energy: -109.958470 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.422 (S_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: 397 Temperature: 1.200000 Total energy: -246.400882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.400882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.400882 (E_RNA) where: Base-Base interactions energy: -138.472 where: short stacking energy: -64.249 Base-Backbone interact. energy: -0.127 local terms energy: -107.801753 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -226.329260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.329260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.451704 (E_RNA) where: Base-Base interactions energy: -129.873 where: short stacking energy: -64.824 Base-Backbone interact. energy: -0.440 local terms energy: -96.139165 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -226.667976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.667976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.951968 (E_RNA) where: Base-Base interactions energy: -128.211 where: short stacking energy: -50.257 Base-Backbone interact. energy: -0.528 local terms energy: -98.213410 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.284 (S_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: 397 Temperature: 1.350000 Total energy: -219.825397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.825397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.843420 (E_RNA) where: Base-Base interactions energy: -138.518 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.196 local terms energy: -81.128830 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.018 (S_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: 398 Temperature: 0.900000 Total energy: -363.223741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.223741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.427968 (E_RNA) where: Base-Base interactions energy: -240.925 where: short stacking energy: -104.826 Base-Backbone interact. energy: -0.137 local terms energy: -122.366415 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.204 (S_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: 398 Temperature: 0.950000 Total energy: -387.887063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.887063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.897188 (E_RNA) where: Base-Base interactions energy: -268.936 where: short stacking energy: -111.492 Base-Backbone interact. energy: -0.746 local terms energy: -118.214882 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.010 (S_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: 398 Temperature: 1.000000 Total energy: -297.270675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.270675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.378423 (E_RNA) where: Base-Base interactions energy: -174.981 where: short stacking energy: -95.798 Base-Backbone interact. energy: -0.086 local terms energy: -122.311738 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -313.706097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.706097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.249914 (E_RNA) where: Base-Base interactions energy: -184.879 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.212 local terms energy: -129.159202 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. 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: -257.540789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.540789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.740254 (E_RNA) where: Base-Base interactions energy: -159.752 where: short stacking energy: -76.177 Base-Backbone interact. energy: 0.004 local terms energy: -97.991755 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.199 (S_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: 398 Temperature: 1.150000 Total energy: -251.817433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.817433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.071107 (E_RNA) where: Base-Base interactions energy: -152.373 where: short stacking energy: -70.358 Base-Backbone interact. energy: -0.399 local terms energy: -99.298458 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -250.821706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.821706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.422079 (E_RNA) where: Base-Base interactions energy: -142.469 where: short stacking energy: -67.337 Base-Backbone interact. energy: -1.039 local terms energy: -107.914725 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -229.960985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.960985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.591067 (E_RNA) where: Base-Base interactions energy: -131.865 where: short stacking energy: -59.457 Base-Backbone interact. energy: -1.466 local terms energy: -97.260465 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -239.587926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.587926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.768338 (E_RNA) where: Base-Base interactions energy: -146.639 where: short stacking energy: -77.602 Base-Backbone interact. energy: -0.064 local terms energy: -93.065281 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -222.303418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.303418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.768262 (E_RNA) where: Base-Base interactions energy: -124.253 where: short stacking energy: -53.791 Base-Backbone interact. energy: 0.706 local terms energy: -99.221217 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.465 (S_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: 399 Temperature: 0.900000 Total energy: -374.180505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.180505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.418921 (E_RNA) where: Base-Base interactions energy: -242.752 where: short stacking energy: -115.622 Base-Backbone interact. energy: -0.683 local terms energy: -130.984519 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -388.103349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.103349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.380330 (E_RNA) where: Base-Base interactions energy: -269.302 where: short stacking energy: -115.008 Base-Backbone interact. energy: 0.347 local terms energy: -119.425131 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.277 (S_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: 399 Temperature: 1.000000 Total energy: -310.286611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.286611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.627839 (E_RNA) where: Base-Base interactions energy: -182.083 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.022 local terms energy: -128.522523 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -299.584822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.584822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.702365 (E_RNA) where: Base-Base interactions energy: -175.494 where: short stacking energy: -89.111 Base-Backbone interact. energy: -0.621 local terms energy: -123.586872 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -262.309459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.309459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.360765 (E_RNA) where: Base-Base interactions energy: -156.293 where: short stacking energy: -82.016 Base-Backbone interact. energy: -0.464 local terms energy: -105.604352 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -289.036050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.036050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.167104 (E_RNA) where: Base-Base interactions energy: -177.613 where: short stacking energy: -92.891 Base-Backbone interact. energy: -0.169 local terms energy: -111.384965 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -237.553789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.553789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.630097 (E_RNA) where: Base-Base interactions energy: -129.594 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.369 local terms energy: -107.666458 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -241.774002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.774002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.983248 (E_RNA) where: Base-Base interactions energy: -139.068 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.831 local terms energy: -102.084673 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -212.307368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.307368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.443001 (E_RNA) where: Base-Base interactions energy: -129.167 where: short stacking energy: -50.355 Base-Backbone interact. energy: -0.739 local terms energy: -82.536146 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -226.113122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.113122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.238300 (E_RNA) where: Base-Base interactions energy: -132.061 where: short stacking energy: -60.925 Base-Backbone interact. energy: -0.215 local terms energy: -93.962119 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.125 (S_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: 400 Temperature: 0.900000 Total energy: -370.881868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.881868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.911137 (E_RNA) where: Base-Base interactions energy: -242.367 where: short stacking energy: -112.279 Base-Backbone interact. energy: -0.214 local terms energy: -128.329916 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.029 (S_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: 400 Temperature: 0.950000 Total energy: -381.325728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.325728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.366643 (E_RNA) where: Base-Base interactions energy: -256.078 where: short stacking energy: -116.728 Base-Backbone interact. energy: -1.025 local terms energy: -124.263280 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.041 (S_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: 400 Temperature: 1.000000 Total energy: -307.340398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.340398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.529275 (E_RNA) where: Base-Base interactions energy: -185.993 where: short stacking energy: -97.671 Base-Backbone interact. energy: -0.051 local terms energy: -121.485249 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -261.471320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.471320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.600600 (E_RNA) where: Base-Base interactions energy: -166.361 where: short stacking energy: -78.386 Base-Backbone interact. energy: -0.799 local terms energy: -95.440205 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 1.129 (S_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: 400 Temperature: 1.100000 Total energy: -312.559567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.559567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.053741 (E_RNA) where: Base-Base interactions energy: -192.386 where: short stacking energy: -93.388 Base-Backbone interact. energy: -1.005 local terms energy: -119.663001 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -251.681464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.681464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.848236 (E_RNA) where: Base-Base interactions energy: -146.538 where: short stacking energy: -61.436 Base-Backbone interact. energy: -0.976 local terms energy: -104.333871 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -14.767 Dist. restrs. and SS energy: 0.167 (S_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: 400 Temperature: 1.200000 Total energy: -241.030852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.030852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.064896 (E_RNA) where: Base-Base interactions energy: -146.849 where: short stacking energy: -67.530 Base-Backbone interact. energy: -1.169 local terms energy: -93.047309 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -247.560986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.560986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.602192 (E_RNA) where: Base-Base interactions energy: -147.688 where: short stacking energy: -75.622 Base-Backbone interact. energy: 0.205 local terms energy: -100.119027 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -229.525685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.525685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.574833 (E_RNA) where: Base-Base interactions energy: -130.646 where: short stacking energy: -52.977 Base-Backbone interact. energy: -0.358 local terms energy: -98.571081 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -209.248984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.248984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.816249 (E_RNA) where: Base-Base interactions energy: -121.472 where: short stacking energy: -52.872 Base-Backbone interact. energy: -0.619 local terms energy: -87.725177 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.567 (S_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: 401 Temperature: 0.900000 Total energy: -382.483187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.483187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.628967 (E_RNA) where: Base-Base interactions energy: -244.634 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.099 local terms energy: -137.896439 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.146 (S_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: 401 Temperature: 0.950000 Total energy: -389.600933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.600933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.864103 (E_RNA) where: Base-Base interactions energy: -263.767 where: short stacking energy: -106.163 Base-Backbone interact. energy: -0.724 local terms energy: -125.372401 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.263 (S_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: 401 Temperature: 1.000000 Total energy: -325.782741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.782741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.900874 (E_RNA) where: Base-Base interactions energy: -205.442 where: short stacking energy: -107.114 Base-Backbone interact. energy: -0.105 local terms energy: -120.353708 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.118 (S_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: 401 Temperature: 1.050000 Total energy: -320.460946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.460946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.687679 (E_RNA) where: Base-Base interactions energy: -191.081 where: short stacking energy: -94.299 Base-Backbone interact. energy: -0.215 local terms energy: -129.391602 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -269.668840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.668840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.829512 (E_RNA) where: Base-Base interactions energy: -168.573 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.417 local terms energy: -100.839738 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.161 (S_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: 401 Temperature: 1.150000 Total energy: -269.298682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.298682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.364902 (E_RNA) where: Base-Base interactions energy: -155.948 where: short stacking energy: -88.815 Base-Backbone interact. energy: -0.260 local terms energy: -113.156392 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -246.456180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.456180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.630432 (E_RNA) where: Base-Base interactions energy: -142.479 where: short stacking energy: -66.996 Base-Backbone interact. energy: -1.816 local terms energy: -102.335287 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -246.170202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.170202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.592419 (E_RNA) where: Base-Base interactions energy: -153.168 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.149 local terms energy: -93.274961 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -228.620655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.620655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.754926 (E_RNA) where: Base-Base interactions energy: -129.978 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.737 local terms energy: -98.039965 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -227.340456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.340456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.387075 (E_RNA) where: Base-Base interactions energy: -134.969 where: short stacking energy: -56.263 Base-Backbone interact. energy: 0.286 local terms energy: -92.703734 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -393.431997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.431997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.609372 (E_RNA) where: Base-Base interactions energy: -263.178 where: short stacking energy: -104.367 Base-Backbone interact. energy: -1.233 local terms energy: -129.197973 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -360.583590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.583590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.635096 (E_RNA) where: Base-Base interactions energy: -225.650 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.104 local terms energy: -134.880605 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.052 (S_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: 402 Temperature: 1.000000 Total energy: -292.427990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.427990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.436589 (E_RNA) where: Base-Base interactions energy: -180.490 where: short stacking energy: -94.806 Base-Backbone interact. energy: -0.492 local terms energy: -111.454365 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.009 (S_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: 402 Temperature: 1.050000 Total energy: -312.213220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.213220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.246450 (E_RNA) where: Base-Base interactions energy: -194.365 where: short stacking energy: -91.502 Base-Backbone interact. energy: -0.232 local terms energy: -117.649798 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -254.071768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.071768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.401234 (E_RNA) where: Base-Base interactions energy: -141.415 where: short stacking energy: -64.976 Base-Backbone interact. energy: -0.168 local terms energy: -112.818706 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.329 (S_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: 402 Temperature: 1.150000 Total energy: -264.211037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.211037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.425739 (E_RNA) where: Base-Base interactions energy: -152.636 where: short stacking energy: -84.352 Base-Backbone interact. energy: -1.260 local terms energy: -110.529510 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -258.625883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.625883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.889427 (E_RNA) where: Base-Base interactions energy: -164.732 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.176 local terms energy: -93.981384 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. 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: -236.229995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.229995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.393797 (E_RNA) where: Base-Base interactions energy: -144.988 where: short stacking energy: -67.825 Base-Backbone interact. energy: -0.925 local terms energy: -90.480963 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -222.598476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.598476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.682522 (E_RNA) where: Base-Base interactions energy: -145.085 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.602 local terms energy: -76.996219 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -211.657713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.657713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.902783 (E_RNA) where: Base-Base interactions energy: -119.407 where: short stacking energy: -54.494 Base-Backbone interact. energy: 2.143 local terms energy: -94.638367 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -390.860646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.860646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.175267 (E_RNA) where: Base-Base interactions energy: -265.145 where: short stacking energy: -107.268 Base-Backbone interact. energy: -1.462 local terms energy: -124.568522 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. 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: -358.337297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.337297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.561463 (E_RNA) where: Base-Base interactions energy: -232.121 where: short stacking energy: -98.800 Base-Backbone interact. energy: 0.122 local terms energy: -126.562034 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.224 (S_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: 403 Temperature: 1.000000 Total energy: -301.383540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.383540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.448513 (E_RNA) where: Base-Base interactions energy: -169.746 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.149 local terms energy: -131.553920 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.065 (S_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: 403 Temperature: 1.050000 Total energy: -311.053262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.053262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.087339 (E_RNA) where: Base-Base interactions energy: -197.403 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.060 local terms energy: -113.624886 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -258.447226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.447226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.706884 (E_RNA) where: Base-Base interactions energy: -156.512 where: short stacking energy: -74.452 Base-Backbone interact. energy: -0.478 local terms energy: -101.716652 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -270.809702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.809702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.249609 (E_RNA) where: Base-Base interactions energy: -151.432 where: short stacking energy: -82.672 Base-Backbone interact. energy: 2.294 local terms energy: -122.111217 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.440 (S_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: 403 Temperature: 1.200000 Total energy: -252.822008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.822008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.848842 (E_RNA) where: Base-Base interactions energy: -157.304 where: short stacking energy: -70.913 Base-Backbone interact. energy: -0.629 local terms energy: -94.916591 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -227.839295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.839295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.601527 (E_RNA) where: Base-Base interactions energy: -124.041 where: short stacking energy: -53.121 Base-Backbone interact. energy: 0.039 local terms energy: -104.599630 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -6.227 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -221.681558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.681558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.766360 (E_RNA) where: Base-Base interactions energy: -127.684 where: short stacking energy: -57.342 Base-Backbone interact. energy: 3.626 local terms energy: -97.708289 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -206.673124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.673124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.225583 (E_RNA) where: Base-Base interactions energy: -122.042 where: short stacking energy: -57.003 Base-Backbone interact. energy: -0.236 local terms energy: -84.947367 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.552 (S_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: 404 Temperature: 0.900000 Total energy: -390.371498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.371498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.469813 (E_RNA) where: Base-Base interactions energy: -263.573 where: short stacking energy: -107.709 Base-Backbone interact. energy: 0.129 local terms energy: -127.026183 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. 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: -346.224914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.224914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.896176 (E_RNA) where: Base-Base interactions energy: -220.523 where: short stacking energy: -101.330 Base-Backbone interact. energy: -0.306 local terms energy: -126.066698 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.671 (S_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: 404 Temperature: 1.000000 Total energy: -298.348226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.348226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.351732 (E_RNA) where: Base-Base interactions energy: -186.392 where: short stacking energy: -96.346 Base-Backbone interact. energy: -0.326 local terms energy: -111.633776 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.004 (S_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: 404 Temperature: 1.050000 Total energy: -286.460853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.460853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.596090 (E_RNA) where: Base-Base interactions energy: -162.137 where: short stacking energy: -81.826 Base-Backbone interact. energy: -0.030 local terms energy: -124.429562 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -260.808595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.808595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.012877 (E_RNA) where: Base-Base interactions energy: -155.715 where: short stacking energy: -82.319 Base-Backbone interact. energy: -0.643 local terms energy: -104.654612 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.204 (S_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: 404 Temperature: 1.150000 Total energy: -252.158853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.158853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.430638 (E_RNA) where: Base-Base interactions energy: -140.604 where: short stacking energy: -64.750 Base-Backbone interact. energy: -1.527 local terms energy: -110.300335 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -249.358407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.358407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.401245 (E_RNA) where: Base-Base interactions energy: -153.548 where: short stacking energy: -66.585 Base-Backbone interact. energy: -0.798 local terms energy: -95.055724 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -244.858553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.858553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.894925 (E_RNA) where: Base-Base interactions energy: -147.460 where: short stacking energy: -70.401 Base-Backbone interact. energy: -0.419 local terms energy: -97.015920 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -217.107839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.107839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.170870 (E_RNA) where: Base-Base interactions energy: -133.069 where: short stacking energy: -61.777 Base-Backbone interact. energy: -0.064 local terms energy: -84.037963 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -210.276465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.276465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.859437 (E_RNA) where: Base-Base interactions energy: -115.535 where: short stacking energy: -48.608 Base-Backbone interact. energy: -0.360 local terms energy: -94.964216 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.583 (S_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: 405 Temperature: 0.900000 Total energy: -383.651976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.651976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.054353 (E_RNA) where: Base-Base interactions energy: -248.713 where: short stacking energy: -106.434 Base-Backbone interact. energy: -0.254 local terms energy: -135.087169 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -352.221292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.221292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.479691 (E_RNA) where: Base-Base interactions energy: -217.666 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.487 local terms energy: -134.327434 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.258 (S_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: 405 Temperature: 1.000000 Total energy: -317.989188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.989188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.989188 (E_RNA) where: Base-Base interactions energy: -200.399 where: short stacking energy: -107.591 Base-Backbone interact. energy: -0.099 local terms energy: -117.491390 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -31.812 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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -302.599138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.599138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.078122 (E_RNA) where: Base-Base interactions energy: -185.209 where: short stacking energy: -97.179 Base-Backbone interact. energy: -0.200 local terms energy: -117.669110 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. 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: -269.900318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.900318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.008716 (E_RNA) where: Base-Base interactions energy: -157.703 where: short stacking energy: -81.959 Base-Backbone interact. energy: -1.143 local terms energy: -111.162532 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -243.568830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.568830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.883031 (E_RNA) where: Base-Base interactions energy: -137.990 where: short stacking energy: -66.423 Base-Backbone interact. energy: -0.928 local terms energy: -104.965165 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.314 (S_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: 405 Temperature: 1.200000 Total energy: -254.215769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.215769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.897825 (E_RNA) where: Base-Base interactions energy: -143.553 where: short stacking energy: -67.292 Base-Backbone interact. energy: -0.161 local terms energy: -111.183529 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -233.989948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.989948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.247418 (E_RNA) where: Base-Base interactions energy: -130.071 where: short stacking energy: -58.656 Base-Backbone interact. energy: -1.255 local terms energy: -102.921800 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -223.708952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.708952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.217159 (E_RNA) where: Base-Base interactions energy: -128.326 where: short stacking energy: -54.822 Base-Backbone interact. energy: -1.014 local terms energy: -94.877692 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -215.953426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.953426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.227869 (E_RNA) where: Base-Base interactions energy: -134.482 where: short stacking energy: -59.280 Base-Backbone interact. energy: 0.297 local terms energy: -82.043325 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.274 (S_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: 406 Temperature: 0.900000 Total energy: -403.308394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.308394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.381075 (E_RNA) where: Base-Base interactions energy: -272.557 where: short stacking energy: -120.850 Base-Backbone interact. energy: -0.714 local terms energy: -130.110011 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -335.921079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.921079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.028644 (E_RNA) where: Base-Base interactions energy: -201.060 where: short stacking energy: -96.333 Base-Backbone interact. energy: 1.649 local terms energy: -136.617523 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.108 (S_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: 406 Temperature: 1.000000 Total energy: -277.944989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.944989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.213798 (E_RNA) where: Base-Base interactions energy: -172.762 where: short stacking energy: -87.928 Base-Backbone interact. energy: 2.597 local terms energy: -108.048453 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.269 (S_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: 406 Temperature: 1.050000 Total energy: -287.134869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.134869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.165321 (E_RNA) where: Base-Base interactions energy: -161.374 where: short stacking energy: -82.695 Base-Backbone interact. energy: 0.204 local terms energy: -125.995040 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -276.627823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.627823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.890844 (E_RNA) where: Base-Base interactions energy: -169.168 where: short stacking energy: -80.595 Base-Backbone interact. energy: -0.734 local terms energy: -106.988818 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. 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: -262.648711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.648711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.954614 (E_RNA) where: Base-Base interactions energy: -164.453 where: short stacking energy: -83.165 Base-Backbone interact. energy: 0.890 local terms energy: -99.391558 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -250.437571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.437571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.468639 (E_RNA) where: Base-Base interactions energy: -151.757 where: short stacking energy: -54.047 Base-Backbone interact. energy: -0.275 local terms energy: -98.436447 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.031 (S_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: 406 Temperature: 1.250000 Total energy: -230.823314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.823314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.210896 (E_RNA) where: Base-Base interactions energy: -129.679 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.487 local terms energy: -101.045095 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -228.061383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.061383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.088490 (E_RNA) where: Base-Base interactions energy: -134.209 where: short stacking energy: -62.820 Base-Backbone interact. energy: -0.090 local terms energy: -93.789589 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -225.365577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.365577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.483066 (E_RNA) where: Base-Base interactions energy: -134.830 where: short stacking energy: -59.363 Base-Backbone interact. energy: -1.724 local terms energy: -88.929360 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.117 (S_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: 407 Temperature: 0.900000 Total energy: -393.937176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.937176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.937176 (E_RNA) where: Base-Base interactions energy: -265.559 where: short stacking energy: -116.324 Base-Backbone interact. energy: -0.283 local terms energy: -128.095018 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -334.640218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.640218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.812840 (E_RNA) where: Base-Base interactions energy: -220.879 where: short stacking energy: -105.894 Base-Backbone interact. energy: -0.322 local terms energy: -113.612438 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.173 (S_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: 407 Temperature: 1.000000 Total energy: -296.996967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.996967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.205699 (E_RNA) where: Base-Base interactions energy: -176.067 where: short stacking energy: -85.441 Base-Backbone interact. energy: 0.330 local terms energy: -121.468712 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -277.741914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.741914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.801537 (E_RNA) where: Base-Base interactions energy: -163.909 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.182 local terms energy: -113.710365 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.060 (S_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: 407 Temperature: 1.100000 Total energy: -275.451288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.451288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.452877 (E_RNA) where: Base-Base interactions energy: -148.063 where: short stacking energy: -81.891 Base-Backbone interact. energy: -0.061 local terms energy: -127.328448 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -260.021090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.021090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.057917 (E_RNA) where: Base-Base interactions energy: -156.707 where: short stacking energy: -75.155 Base-Backbone interact. energy: -0.276 local terms energy: -103.074400 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -253.344882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.344882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.451552 (E_RNA) where: Base-Base interactions energy: -151.594 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.051 local terms energy: -101.807076 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -243.547734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.547734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.590388 (E_RNA) where: Base-Base interactions energy: -147.130 where: short stacking energy: -64.796 Base-Backbone interact. energy: -0.212 local terms energy: -96.247910 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -233.475638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.475638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.914612 (E_RNA) where: Base-Base interactions energy: -137.706 where: short stacking energy: -60.051 Base-Backbone interact. energy: -0.317 local terms energy: -95.891827 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -210.128650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.128650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.511707 (E_RNA) where: Base-Base interactions energy: -120.431 where: short stacking energy: -52.915 Base-Backbone interact. energy: 1.410 local terms energy: -91.490561 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.383 (S_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: 408 Temperature: 0.900000 Total energy: -384.652604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.652604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.754377 (E_RNA) where: Base-Base interactions energy: -244.588 where: short stacking energy: -109.356 Base-Backbone interact. energy: -0.626 local terms energy: -139.540138 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -350.147032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.147032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.298598 (E_RNA) where: Base-Base interactions energy: -227.058 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.840 local terms energy: -122.400958 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -289.205486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.205486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.433478 (E_RNA) where: Base-Base interactions energy: -162.321 where: short stacking energy: -96.411 Base-Backbone interact. energy: -0.100 local terms energy: -127.013302 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.228 (S_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: 408 Temperature: 1.050000 Total energy: -285.653547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.653547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.735124 (E_RNA) where: Base-Base interactions energy: -160.441 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.865 local terms energy: -124.429320 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -255.997335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.997335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.157567 (E_RNA) where: Base-Base interactions energy: -149.135 where: short stacking energy: -67.536 Base-Backbone interact. energy: -0.404 local terms energy: -106.618311 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.160 (S_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: 408 Temperature: 1.150000 Total energy: -271.180710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.180710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.237775 (E_RNA) where: Base-Base interactions energy: -165.146 where: short stacking energy: -87.558 Base-Backbone interact. energy: 1.261 local terms energy: -107.353293 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.057 (S_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: 408 Temperature: 1.200000 Total energy: -248.493081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.493081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.493876 (E_RNA) where: Base-Base interactions energy: -149.665 where: short stacking energy: -60.427 Base-Backbone interact. energy: 0.312 local terms energy: -99.140956 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -2.379 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -230.720539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.720539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.043771 (E_RNA) where: Base-Base interactions energy: -125.592 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.278 local terms energy: -105.174006 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -216.902557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.902557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.931807 (E_RNA) where: Base-Base interactions energy: -125.300 where: short stacking energy: -65.658 Base-Backbone interact. energy: 0.732 local terms energy: -92.363763 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -214.671184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.671184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.003679 (E_RNA) where: Base-Base interactions energy: -126.748 where: short stacking energy: -50.236 Base-Backbone interact. energy: -1.384 local terms energy: -86.871296 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.332 (S_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: 409 Temperature: 0.900000 Total energy: -393.902543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.902543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282943 (E_RNA) where: Base-Base interactions energy: -273.359 where: short stacking energy: -108.905 Base-Backbone interact. energy: -1.282 local terms energy: -119.642218 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -354.829059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.829059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.049272 (E_RNA) where: Base-Base interactions energy: -219.204 where: short stacking energy: -103.741 Base-Backbone interact. energy: -0.518 local terms energy: -135.327362 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -300.536368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.536368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.728070 (E_RNA) where: Base-Base interactions energy: -177.182 where: short stacking energy: -101.279 Base-Backbone interact. energy: 0.415 local terms energy: -123.960625 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -274.896259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.896259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.006753 (E_RNA) where: Base-Base interactions energy: -169.955 where: short stacking energy: -88.657 Base-Backbone interact. energy: -0.414 local terms energy: -104.637749 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.110 (S_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: 409 Temperature: 1.100000 Total energy: -265.353233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.353233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.688508 (E_RNA) where: Base-Base interactions energy: -153.807 where: short stacking energy: -83.660 Base-Backbone interact. energy: 0.692 local terms energy: -112.573723 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.335 (S_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: 409 Temperature: 1.150000 Total energy: -253.091235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.091235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.120051 (E_RNA) where: Base-Base interactions energy: -145.807 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.678 local terms energy: -106.635209 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -251.501346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.501346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.501346 (E_RNA) where: Base-Base interactions energy: -153.830 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.395 local terms energy: -97.276641 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -23.249 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: 409 Temperature: 1.250000 Total energy: -236.933472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.933472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.994053 (E_RNA) where: Base-Base interactions energy: -133.355 where: short stacking energy: -70.378 Base-Backbone interact. energy: -0.838 local terms energy: -102.801463 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -228.090025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.090025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.182277 (E_RNA) where: Base-Base interactions energy: -137.316 where: short stacking energy: -71.321 Base-Backbone interact. energy: 2.587 local terms energy: -93.452590 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -218.685089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.685089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.046429 (E_RNA) where: Base-Base interactions energy: -134.344 where: short stacking energy: -54.512 Base-Backbone interact. energy: -1.334 local terms energy: -83.367877 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -410.319196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.319196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.619859 (E_RNA) where: Base-Base interactions energy: -281.463 where: short stacking energy: -120.801 Base-Backbone interact. energy: -1.239 local terms energy: -127.917838 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -365.847578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.847578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.072855 (E_RNA) where: Base-Base interactions energy: -238.420 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.342 local terms energy: -127.310894 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -306.901326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.901326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.940570 (E_RNA) where: Base-Base interactions energy: -188.480 where: short stacking energy: -98.814 Base-Backbone interact. energy: -0.456 local terms energy: -118.004115 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -283.490388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.490388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.558731 (E_RNA) where: Base-Base interactions energy: -171.047 where: short stacking energy: -94.559 Base-Backbone interact. energy: -0.939 local terms energy: -111.573118 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -273.925594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.925594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.154967 (E_RNA) where: Base-Base interactions energy: -165.090 where: short stacking energy: -78.734 Base-Backbone interact. energy: -0.098 local terms energy: -108.967256 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -242.236823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.236823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.409028 (E_RNA) where: Base-Base interactions energy: -145.508 where: short stacking energy: -74.726 Base-Backbone interact. energy: -1.254 local terms energy: -95.646710 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -229.545393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.545393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.498080 (E_RNA) where: Base-Base interactions energy: -136.522 where: short stacking energy: -68.024 Base-Backbone interact. energy: 2.673 local terms energy: -96.649196 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -258.159929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.159929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.817150 (E_RNA) where: Base-Base interactions energy: -150.392 where: short stacking energy: -62.960 Base-Backbone interact. energy: -0.495 local terms energy: -107.930353 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -228.157844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.157844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.252146 (E_RNA) where: Base-Base interactions energy: -129.930 where: short stacking energy: -63.693 Base-Backbone interact. energy: 1.071 local terms energy: -99.392637 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -218.179020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.179020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.624523 (E_RNA) where: Base-Base interactions energy: -134.110 where: short stacking energy: -45.553 Base-Backbone interact. energy: 0.694 local terms energy: -85.208288 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -412.789517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.789517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.915007 (E_RNA) where: Base-Base interactions energy: -274.908 where: short stacking energy: -112.824 Base-Backbone interact. energy: -1.336 local terms energy: -136.670358 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -370.934259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.934259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.030602 (E_RNA) where: Base-Base interactions energy: -238.473 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.051 local terms energy: -132.506243 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -302.822087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.822087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.839464 (E_RNA) where: Base-Base interactions energy: -169.020 where: short stacking energy: -91.142 Base-Backbone interact. energy: -0.910 local terms energy: -132.909106 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -273.157827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.157827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.190792 (E_RNA) where: Base-Base interactions energy: -159.443 where: short stacking energy: -80.045 Base-Backbone interact. energy: 0.509 local terms energy: -114.256734 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.033 (S_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: 411 Temperature: 1.100000 Total energy: -266.121065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.121065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.170797 (E_RNA) where: Base-Base interactions energy: -164.383 where: short stacking energy: -76.219 Base-Backbone interact. energy: -0.320 local terms energy: -101.467663 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -261.739645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.739645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.911743 (E_RNA) where: Base-Base interactions energy: -153.529 where: short stacking energy: -70.569 Base-Backbone interact. energy: -1.132 local terms energy: -107.250666 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -249.036854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.036854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.684868 (E_RNA) where: Base-Base interactions energy: -149.341 where: short stacking energy: -77.233 Base-Backbone interact. energy: -0.685 local terms energy: -99.658060 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.648 (S_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: 411 Temperature: 1.250000 Total energy: -241.197130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.197130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.773919 (E_RNA) where: Base-Base interactions energy: -145.018 where: short stacking energy: -72.428 Base-Backbone interact. energy: -0.269 local terms energy: -96.487032 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -236.418454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.418454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.786851 (E_RNA) where: Base-Base interactions energy: -145.883 where: short stacking energy: -71.519 Base-Backbone interact. energy: -0.312 local terms energy: -90.591296 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -222.843594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.843594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.026251 (E_RNA) where: Base-Base interactions energy: -140.506 where: short stacking energy: -66.998 Base-Backbone interact. energy: -0.048 local terms energy: -82.472255 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -404.102123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.102123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.287947 (E_RNA) where: Base-Base interactions energy: -276.588 where: short stacking energy: -121.451 Base-Backbone interact. energy: 1.626 local terms energy: -129.326151 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -355.761020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.761020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.845338 (E_RNA) where: Base-Base interactions energy: -229.603 where: short stacking energy: -100.722 Base-Backbone interact. energy: -0.685 local terms energy: -125.557333 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -304.152586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.152586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.185141 (E_RNA) where: Base-Base interactions energy: -188.700 where: short stacking energy: -94.059 Base-Backbone interact. energy: -0.387 local terms energy: -115.098010 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -283.061750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.061750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.120424 (E_RNA) where: Base-Base interactions energy: -171.781 where: short stacking energy: -80.489 Base-Backbone interact. energy: -0.148 local terms energy: -111.191905 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.059 (S_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: 412 Temperature: 1.100000 Total energy: -271.537588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.537588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.603735 (E_RNA) where: Base-Base interactions energy: -163.223 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.568 local terms energy: -107.812758 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -248.752081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.752081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.927634 (E_RNA) where: Base-Base interactions energy: -149.360 where: short stacking energy: -71.219 Base-Backbone interact. energy: -0.943 local terms energy: -98.624582 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -246.857119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.857119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.925264 (E_RNA) where: Base-Base interactions energy: -155.533 where: short stacking energy: -76.300 Base-Backbone interact. energy: -1.006 local terms energy: -90.387041 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -234.941165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.941165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.941165 (E_RNA) where: Base-Base interactions energy: -140.426 where: short stacking energy: -63.816 Base-Backbone interact. energy: 0.048 local terms energy: -94.563664 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -234.576060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.576060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.256582 (E_RNA) where: Base-Base interactions energy: -134.662 where: short stacking energy: -61.194 Base-Backbone interact. energy: -0.075 local terms energy: -100.519791 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -215.951169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.951169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.359421 (E_RNA) where: Base-Base interactions energy: -126.067 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.544 local terms energy: -89.748700 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -393.124906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.124906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.474329 (E_RNA) where: Base-Base interactions energy: -264.356 where: short stacking energy: -113.861 Base-Backbone interact. energy: -1.460 local terms energy: -127.658661 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -359.796352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.154225 (E_RNA) where: Base-Base interactions energy: -229.466 where: short stacking energy: -107.930 Base-Backbone interact. energy: -0.754 local terms energy: -129.934568 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -294.412465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.412465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.835128 (E_RNA) where: Base-Base interactions energy: -164.674 where: short stacking energy: -97.148 Base-Backbone interact. energy: -0.251 local terms energy: -129.910339 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -282.748195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.748195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.994743 (E_RNA) where: Base-Base interactions energy: -173.748 where: short stacking energy: -87.249 Base-Backbone interact. energy: -0.511 local terms energy: -108.734887 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -276.794794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.794794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.799432 (E_RNA) where: Base-Base interactions energy: -165.359 where: short stacking energy: -84.892 Base-Backbone interact. energy: -0.677 local terms energy: -110.763072 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. 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: -257.480611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.480611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.677589 (E_RNA) where: Base-Base interactions energy: -148.599 where: short stacking energy: -72.286 Base-Backbone interact. energy: 0.065 local terms energy: -109.143697 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -236.878446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.878446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.002963 (E_RNA) where: Base-Base interactions energy: -140.907 where: short stacking energy: -62.995 Base-Backbone interact. energy: -0.871 local terms energy: -95.224240 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -235.181889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.181889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.486165 (E_RNA) where: Base-Base interactions energy: -134.169 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.145 local terms energy: -101.172499 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -225.262714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.262714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.582515 (E_RNA) where: Base-Base interactions energy: -137.079 where: short stacking energy: -55.516 Base-Backbone interact. energy: -0.898 local terms energy: -87.605488 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: 2.216 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -219.465844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.465844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.150150 (E_RNA) where: Base-Base interactions energy: -132.942 where: short stacking energy: -69.229 Base-Backbone interact. energy: -0.549 local terms energy: -86.659278 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.684 (S_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: 414 Temperature: 0.900000 Total energy: -362.953864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.953864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.953864 (E_RNA) where: Base-Base interactions energy: -237.260 where: short stacking energy: -109.161 Base-Backbone interact. energy: -0.768 local terms energy: -124.925575 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -29.041 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: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -392.110425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.110425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.307588 (E_RNA) where: Base-Base interactions energy: -269.163 where: short stacking energy: -113.918 Base-Backbone interact. energy: 0.614 local terms energy: -123.758986 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -279.603392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.603392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.649844 (E_RNA) where: Base-Base interactions energy: -153.210 where: short stacking energy: -80.807 Base-Backbone interact. energy: -0.210 local terms energy: -126.229470 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -268.955724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.955724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.270799 (E_RNA) where: Base-Base interactions energy: -150.995 where: short stacking energy: -76.482 Base-Backbone interact. energy: -1.306 local terms energy: -116.970202 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. 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: -266.055057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.055057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.174193 (E_RNA) where: Base-Base interactions energy: -160.885 where: short stacking energy: -78.379 Base-Backbone interact. energy: -0.731 local terms energy: -104.557479 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -266.080484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.080484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.367328 (E_RNA) where: Base-Base interactions energy: -170.233 where: short stacking energy: -86.061 Base-Backbone interact. energy: -0.172 local terms energy: -95.961875 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -244.134674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.134674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.953818 (E_RNA) where: Base-Base interactions energy: -144.792 where: short stacking energy: -72.327 Base-Backbone interact. energy: 0.459 local terms energy: -100.620701 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -232.844419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.844419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.990914 (E_RNA) where: Base-Base interactions energy: -137.290 where: short stacking energy: -65.532 Base-Backbone interact. energy: -0.377 local terms energy: -95.324488 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -228.138451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.138451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.196029 (E_RNA) where: Base-Base interactions energy: -131.356 where: short stacking energy: -59.203 Base-Backbone interact. energy: -1.507 local terms energy: -95.333314 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -217.922718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.922718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.173026 (E_RNA) where: Base-Base interactions energy: -128.234 where: short stacking energy: -53.457 Base-Backbone interact. energy: -0.074 local terms energy: -89.865017 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.250 (S_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: 415 Temperature: 0.900000 Total energy: -361.147820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.147820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.317478 (E_RNA) where: Base-Base interactions energy: -237.819 where: short stacking energy: -99.779 Base-Backbone interact. energy: 0.371 local terms energy: -123.869594 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.170 (S_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: 415 Temperature: 0.950000 Total energy: -399.114216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.114216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.379654 (E_RNA) where: Base-Base interactions energy: -269.229 where: short stacking energy: -106.885 Base-Backbone interact. energy: -1.838 local terms energy: -128.312960 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -300.422565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.422565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.515582 (E_RNA) where: Base-Base interactions energy: -182.648 where: short stacking energy: -91.901 Base-Backbone interact. energy: -0.563 local terms energy: -117.304210 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -287.273292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.273292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.419252 (E_RNA) where: Base-Base interactions energy: -181.128 where: short stacking energy: -86.219 Base-Backbone interact. energy: -1.089 local terms energy: -105.202110 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.146 (S_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: 415 Temperature: 1.100000 Total energy: -259.122188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.122188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.623885 (E_RNA) where: Base-Base interactions energy: -153.770 where: short stacking energy: -69.897 Base-Backbone interact. energy: -0.301 local terms energy: -105.553064 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.502 (S_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: 415 Temperature: 1.150000 Total energy: -273.621931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.621931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.731780 (E_RNA) where: Base-Base interactions energy: -165.239 where: short stacking energy: -82.856 Base-Backbone interact. energy: -1.340 local terms energy: -107.152174 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. 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: -244.675564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.675564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.022827 (E_RNA) where: Base-Base interactions energy: -137.038 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.481 local terms energy: -107.504479 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -230.130244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.130244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.269312 (E_RNA) where: Base-Base interactions energy: -132.694 where: short stacking energy: -59.545 Base-Backbone interact. energy: -1.007 local terms energy: -96.568115 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -221.629971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.629971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.744005 (E_RNA) where: Base-Base interactions energy: -117.174 where: short stacking energy: -54.907 Base-Backbone interact. energy: -0.220 local terms energy: -104.350701 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -221.775146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.775146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.209358 (E_RNA) where: Base-Base interactions energy: -134.841 where: short stacking energy: -52.239 Base-Backbone interact. energy: 0.048 local terms energy: -87.416555 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.434 (S_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: 416 Temperature: 0.900000 Total energy: -399.137010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.137010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.329940 (E_RNA) where: Base-Base interactions energy: -275.284 where: short stacking energy: -115.307 Base-Backbone interact. energy: 4.752 local terms energy: -128.797996 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -339.013885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.013885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.295424 (E_RNA) where: Base-Base interactions energy: -215.164 where: short stacking energy: -90.093 Base-Backbone interact. energy: -0.502 local terms energy: -123.629584 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -287.481091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.481091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.576624 (E_RNA) where: Base-Base interactions energy: -189.657 where: short stacking energy: -77.908 Base-Backbone interact. energy: -0.158 local terms energy: -97.762023 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -274.522491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.522491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.605660 (E_RNA) where: Base-Base interactions energy: -165.411 where: short stacking energy: -82.290 Base-Backbone interact. energy: -0.255 local terms energy: -108.940458 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.083 (S_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: 416 Temperature: 1.100000 Total energy: -279.119167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.119167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.356259 (E_RNA) where: Base-Base interactions energy: -164.685 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.126 local terms energy: -114.545564 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.237 (S_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: 416 Temperature: 1.150000 Total energy: -248.784862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.784862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.033778 (E_RNA) where: Base-Base interactions energy: -153.861 where: short stacking energy: -72.211 Base-Backbone interact. energy: -0.244 local terms energy: -94.929040 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -247.978573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.978573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.073126 (E_RNA) where: Base-Base interactions energy: -148.870 where: short stacking energy: -70.146 Base-Backbone interact. energy: -0.118 local terms energy: -99.084872 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -233.331528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.331528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.524561 (E_RNA) where: Base-Base interactions energy: -132.066 where: short stacking energy: -54.877 Base-Backbone interact. energy: -0.205 local terms energy: -101.253564 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -220.212027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.212027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.502123 (E_RNA) where: Base-Base interactions energy: -132.507 where: short stacking energy: -69.443 Base-Backbone interact. energy: -0.177 local terms energy: -87.818012 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -13.463 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -226.380053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.380053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.421581 (E_RNA) where: Base-Base interactions energy: -134.994 where: short stacking energy: -70.122 Base-Backbone interact. energy: 1.221 local terms energy: -92.648718 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.042 (S_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: 417 Temperature: 0.900000 Total energy: -387.895414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.895414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.992327 (E_RNA) where: Base-Base interactions energy: -259.892 where: short stacking energy: -105.401 Base-Backbone interact. energy: -1.105 local terms energy: -126.995942 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. 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: -351.437760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.437760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.461480 (E_RNA) where: Base-Base interactions energy: -225.539 where: short stacking energy: -99.851 Base-Backbone interact. energy: -0.024 local terms energy: -125.898785 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -279.108993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.108993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.353349 (E_RNA) where: Base-Base interactions energy: -158.451 where: short stacking energy: -88.735 Base-Backbone interact. energy: -0.263 local terms energy: -120.639117 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.244 (S_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: 417 Temperature: 1.050000 Total energy: -269.770120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.770120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.119158 (E_RNA) where: Base-Base interactions energy: -160.212 where: short stacking energy: -83.127 Base-Backbone interact. energy: 0.127 local terms energy: -110.034695 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -285.134978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.134978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.174396 (E_RNA) where: Base-Base interactions energy: -171.596 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.905 local terms energy: -112.673574 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -252.773289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.773289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.791577 (E_RNA) where: Base-Base interactions energy: -153.155 where: short stacking energy: -68.683 Base-Backbone interact. energy: 0.500 local terms energy: -100.136064 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.018 (S_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: 417 Temperature: 1.200000 Total energy: -253.379499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.379499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.423117 (E_RNA) where: Base-Base interactions energy: -147.284 where: short stacking energy: -68.102 Base-Backbone interact. energy: -0.195 local terms energy: -105.944213 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -231.272334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.272334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.304672 (E_RNA) where: Base-Base interactions energy: -138.532 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.690 local terms energy: -92.083192 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -9.894 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -233.902631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.902631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.406365 (E_RNA) where: Base-Base interactions energy: -130.956 where: short stacking energy: -66.460 Base-Backbone interact. energy: -0.704 local terms energy: -102.745991 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -212.032902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.032902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.088225 (E_RNA) where: Base-Base interactions energy: -128.316 where: short stacking energy: -59.423 Base-Backbone interact. energy: 1.175 local terms energy: -84.946816 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.055 (S_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: 418 Temperature: 0.900000 Total energy: -400.278118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.278118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.337248 (E_RNA) where: Base-Base interactions energy: -273.880 where: short stacking energy: -114.642 Base-Backbone interact. energy: 0.644 local terms energy: -127.101243 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. 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: -339.743899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.743899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.842451 (E_RNA) where: Base-Base interactions energy: -213.549 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.293 local terms energy: -125.999898 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.099 (S_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: 418 Temperature: 1.000000 Total energy: -275.012249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.012249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.189082 (E_RNA) where: Base-Base interactions energy: -150.911 where: short stacking energy: -92.781 Base-Backbone interact. energy: -1.048 local terms energy: -123.229905 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -271.408219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.408219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.624123 (E_RNA) where: Base-Base interactions energy: -151.121 where: short stacking energy: -81.692 Base-Backbone interact. energy: 0.128 local terms energy: -120.631065 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -264.263177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.263177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.573683 (E_RNA) where: Base-Base interactions energy: -164.146 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.634 local terms energy: -99.793238 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.311 (S_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: 418 Temperature: 1.150000 Total energy: -250.794066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.794066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.923420 (E_RNA) where: Base-Base interactions energy: -141.380 where: short stacking energy: -64.117 Base-Backbone interact. energy: -0.924 local terms energy: -108.618717 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.129 (S_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: 418 Temperature: 1.200000 Total energy: -228.691673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.691673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.758846 (E_RNA) where: Base-Base interactions energy: -132.097 where: short stacking energy: -63.814 Base-Backbone interact. energy: 0.788 local terms energy: -97.449826 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 0.067 (S_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: 418 Temperature: 1.250000 Total energy: -267.661088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.661088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.830750 (E_RNA) where: Base-Base interactions energy: -175.338 where: short stacking energy: -73.975 Base-Backbone interact. energy: -0.480 local terms energy: -92.012980 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -207.735263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.735263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.027683 (E_RNA) where: Base-Base interactions energy: -123.153 where: short stacking energy: -60.880 Base-Backbone interact. energy: 0.661 local terms energy: -85.535398 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -213.576040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.576040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.775678 (E_RNA) where: Base-Base interactions energy: -121.915 where: short stacking energy: -55.229 Base-Backbone interact. energy: -0.878 local terms energy: -90.982755 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 0.200 (S_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: 419 Temperature: 0.900000 Total energy: -408.838250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.838250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.294955 (E_RNA) where: Base-Base interactions energy: -271.354 where: short stacking energy: -119.948 Base-Backbone interact. energy: -0.900 local terms energy: -137.041370 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. 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: -336.025823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.025823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.282041 (E_RNA) where: Base-Base interactions energy: -207.689 where: short stacking energy: -105.653 Base-Backbone interact. energy: -0.194 local terms energy: -128.398984 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.256 (S_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: 419 Temperature: 1.000000 Total energy: -303.178010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.178010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.337163 (E_RNA) where: Base-Base interactions energy: -176.197 where: short stacking energy: -94.865 Base-Backbone interact. energy: -0.069 local terms energy: -127.071431 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -270.533046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.533046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.874432 (E_RNA) where: Base-Base interactions energy: -165.190 where: short stacking energy: -67.617 Base-Backbone interact. energy: -0.314 local terms energy: -105.370364 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. 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: -275.467794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.467794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.687889 (E_RNA) where: Base-Base interactions energy: -157.292 where: short stacking energy: -76.463 Base-Backbone interact. energy: 0.077 local terms energy: -118.473185 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.220 (S_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: 419 Temperature: 1.150000 Total energy: -247.961020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.961020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.075055 (E_RNA) where: Base-Base interactions energy: -144.656 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.387 local terms energy: -103.032019 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -239.303160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.303160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.836878 (E_RNA) where: Base-Base interactions energy: -137.204 where: short stacking energy: -80.363 Base-Backbone interact. energy: -0.516 local terms energy: -102.116054 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.534 (S_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: 419 Temperature: 1.250000 Total energy: -259.407700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.407700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.760433 (E_RNA) where: Base-Base interactions energy: -165.580 where: short stacking energy: -64.570 Base-Backbone interact. energy: 3.216 local terms energy: -97.397306 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -224.786342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.786342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.878856 (E_RNA) where: Base-Base interactions energy: -125.142 where: short stacking energy: -56.305 Base-Backbone interact. energy: -0.300 local terms energy: -99.436220 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -214.209759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.209759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.260092 (E_RNA) where: Base-Base interactions energy: -113.739 where: short stacking energy: -52.039 Base-Backbone interact. energy: -0.051 local terms energy: -100.469720 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -10.310 Dist. restrs. and SS energy: 0.050 (S_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: 420 Temperature: 0.900000 Total energy: -410.864417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.864417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.008591 (E_RNA) where: Base-Base interactions energy: -285.207 where: short stacking energy: -108.107 Base-Backbone interact. energy: 0.590 local terms energy: -126.391616 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -345.979891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.979891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.231975 (E_RNA) where: Base-Base interactions energy: -214.576 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.438 local terms energy: -131.218025 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.252 (S_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: 420 Temperature: 1.000000 Total energy: -276.423080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.423080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.176098 (E_RNA) where: Base-Base interactions energy: -159.854 where: short stacking energy: -82.126 Base-Backbone interact. energy: -0.235 local terms energy: -117.087205 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.753 (S_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: 420 Temperature: 1.050000 Total energy: -287.267587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.267587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.696502 (E_RNA) where: Base-Base interactions energy: -163.700 where: short stacking energy: -71.668 Base-Backbone interact. energy: -0.302 local terms energy: -123.694421 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.429 (S_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: 420 Temperature: 1.100000 Total energy: -254.554155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.554155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.667646 (E_RNA) where: Base-Base interactions energy: -140.023 where: short stacking energy: -65.754 Base-Backbone interact. energy: -0.129 local terms energy: -114.516221 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -267.092713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.092713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.197475 (E_RNA) where: Base-Base interactions energy: -162.263 where: short stacking energy: -74.559 Base-Backbone interact. energy: -0.214 local terms energy: -104.720939 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.105 (S_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: 420 Temperature: 1.200000 Total energy: -243.148696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.148696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.487749 (E_RNA) where: Base-Base interactions energy: -144.058 where: short stacking energy: -66.534 Base-Backbone interact. energy: -0.089 local terms energy: -99.340466 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -230.136086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.136086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.153026 (E_RNA) where: Base-Base interactions energy: -139.470 where: short stacking energy: -62.471 Base-Backbone interact. energy: 3.209 local terms energy: -93.891676 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -228.288054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.288054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.447562 (E_RNA) where: Base-Base interactions energy: -137.831 where: short stacking energy: -65.384 Base-Backbone interact. energy: -0.213 local terms energy: -90.404184 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -216.944133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.944133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.110479 (E_RNA) where: Base-Base interactions energy: -124.783 where: short stacking energy: -54.832 Base-Backbone interact. energy: -0.208 local terms energy: -92.119187 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.166 (S_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: 421 Temperature: 0.900000 Total energy: -394.442460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.442460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.735760 (E_RNA) where: Base-Base interactions energy: -261.537 where: short stacking energy: -117.112 Base-Backbone interact. energy: -0.344 local terms energy: -132.855316 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -338.865741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.865741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.957114 (E_RNA) where: Base-Base interactions energy: -215.588 where: short stacking energy: -107.865 Base-Backbone interact. energy: -0.441 local terms energy: -122.928349 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.091 (S_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: 421 Temperature: 1.000000 Total energy: -310.001623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.001623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.235516 (E_RNA) where: Base-Base interactions energy: -181.616 where: short stacking energy: -98.118 Base-Backbone interact. energy: 0.649 local terms energy: -129.269054 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.234 (S_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: -263.810875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.810875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.828789 (E_RNA) where: Base-Base interactions energy: -163.087 where: short stacking energy: -67.737 Base-Backbone interact. energy: -0.383 local terms energy: -100.358332 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -11.544 Dist. restrs. and SS energy: 0.018 (S_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: 421 Temperature: 1.100000 Total energy: -291.564471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.564471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.126957 (E_RNA) where: Base-Base interactions energy: -171.186 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.395 local terms energy: -120.545925 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.562 (S_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: 421 Temperature: 1.150000 Total energy: -249.850198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.850198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.061905 (E_RNA) where: Base-Base interactions energy: -150.761 where: short stacking energy: -64.985 Base-Backbone interact. energy: -0.347 local terms energy: -98.953916 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -251.700137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.700137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.828052 (E_RNA) where: Base-Base interactions energy: -143.303 where: short stacking energy: -74.650 Base-Backbone interact. energy: 0.893 local terms energy: -109.418190 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -248.541740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.541740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.606882 (E_RNA) where: Base-Base interactions energy: -148.614 where: short stacking energy: -74.246 Base-Backbone interact. energy: 0.734 local terms energy: -100.726253 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -239.545936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.545936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.804765 (E_RNA) where: Base-Base interactions energy: -140.337 where: short stacking energy: -59.485 Base-Backbone interact. energy: 2.669 local terms energy: -102.136499 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -219.564861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.564861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.941110 (E_RNA) where: Base-Base interactions energy: -132.395 where: short stacking energy: -59.495 Base-Backbone interact. energy: -0.809 local terms energy: -86.736854 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.376 (S_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: 422 Temperature: 0.900000 Total energy: -412.375915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.375915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.484835 (E_RNA) where: Base-Base interactions energy: -281.897 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.533 local terms energy: -130.055469 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -348.419389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.419389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.757494 (E_RNA) where: Base-Base interactions energy: -209.926 where: short stacking energy: -105.855 Base-Backbone interact. energy: 0.057 local terms energy: -138.888332 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -294.537678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.537678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.103817 (E_RNA) where: Base-Base interactions energy: -180.249 where: short stacking energy: -105.179 Base-Backbone interact. energy: -0.173 local terms energy: -114.682323 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -274.471416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.471416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.617011 (E_RNA) where: Base-Base interactions energy: -151.836 where: short stacking energy: -72.845 Base-Backbone interact. energy: 0.217 local terms energy: -122.998118 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -257.997600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.997600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.341721 (E_RNA) where: Base-Base interactions energy: -155.786 where: short stacking energy: -67.843 Base-Backbone interact. energy: -1.007 local terms energy: -101.549158 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.344 (S_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: 422 Temperature: 1.150000 Total energy: -267.112915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.112915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.362598 (E_RNA) where: Base-Base interactions energy: -155.912 where: short stacking energy: -76.643 Base-Backbone interact. energy: -0.271 local terms energy: -111.179383 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -250.158062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.158062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.745664 (E_RNA) where: Base-Base interactions energy: -150.511 where: short stacking energy: -68.138 Base-Backbone interact. energy: 1.405 local terms energy: -101.640035 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.588 (S_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: 422 Temperature: 1.250000 Total energy: -255.766697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.766697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.879020 (E_RNA) where: Base-Base interactions energy: -151.198 where: short stacking energy: -78.028 Base-Backbone interact. energy: -0.494 local terms energy: -104.186951 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -222.026991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.026991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.211530 (E_RNA) where: Base-Base interactions energy: -133.152 where: short stacking energy: -60.841 Base-Backbone interact. energy: -0.180 local terms energy: -88.879699 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -234.108640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.108640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.225341 (E_RNA) where: Base-Base interactions energy: -137.022 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.779 local terms energy: -96.423976 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.117 (S_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: 423 Temperature: 0.900000 Total energy: -398.152740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.152740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.384922 (E_RNA) where: Base-Base interactions energy: -273.697 where: short stacking energy: -117.042 Base-Backbone interact. energy: 0.087 local terms energy: -124.775517 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -342.125504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.125504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.288611 (E_RNA) where: Base-Base interactions energy: -212.564 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.133 local terms energy: -129.591933 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -292.215422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.215422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.377841 (E_RNA) where: Base-Base interactions energy: -182.472 where: short stacking energy: -87.518 Base-Backbone interact. energy: -0.201 local terms energy: -109.705268 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -283.872742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.872742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.962072 (E_RNA) where: Base-Base interactions energy: -163.382 where: short stacking energy: -81.595 Base-Backbone interact. energy: -0.202 local terms energy: -120.378061 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -266.407817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.407817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.407817 (E_RNA) where: Base-Base interactions energy: -159.416 where: short stacking energy: -64.983 Base-Backbone interact. energy: -1.038 local terms energy: -105.953772 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -255.167480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.167480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.192368 (E_RNA) where: Base-Base interactions energy: -141.645 where: short stacking energy: -63.392 Base-Backbone interact. energy: -0.180 local terms energy: -113.367698 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -231.551123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.551123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.871589 (E_RNA) where: Base-Base interactions energy: -140.627 where: short stacking energy: -59.300 Base-Backbone interact. energy: -0.724 local terms energy: -90.520591 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.320 (S_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: 423 Temperature: 1.250000 Total energy: -232.177267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.177267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.485765 (E_RNA) where: Base-Base interactions energy: -138.632 where: short stacking energy: -58.822 Base-Backbone interact. energy: -1.016 local terms energy: -92.837899 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -216.321155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.321155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.322221 (E_RNA) where: Base-Base interactions energy: -128.017 where: short stacking energy: -55.889 Base-Backbone interact. energy: -0.158 local terms energy: -88.147194 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -229.316577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.316577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.421268 (E_RNA) where: Base-Base interactions energy: -131.492 where: short stacking energy: -63.965 Base-Backbone interact. energy: -0.112 local terms energy: -97.817351 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -395.295572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.295572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.705309 (E_RNA) where: Base-Base interactions energy: -271.088 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.298 local terms energy: -124.319156 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -335.721005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.721005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.758710 (E_RNA) where: Base-Base interactions energy: -210.367 where: short stacking energy: -95.812 Base-Backbone interact. energy: -1.281 local terms energy: -124.110986 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -290.302497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.302497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.304952 (E_RNA) where: Base-Base interactions energy: -176.016 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.285 local terms energy: -114.003735 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -283.723251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.723251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.902819 (E_RNA) where: Base-Base interactions energy: -163.840 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.158 local terms energy: -119.904816 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.180 (S_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: 424 Temperature: 1.100000 Total energy: -287.902259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.902259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.140340 (E_RNA) where: Base-Base interactions energy: -166.722 where: short stacking energy: -82.165 Base-Backbone interact. energy: 0.301 local terms energy: -121.718796 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -257.198422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.198422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.502855 (E_RNA) where: Base-Base interactions energy: -147.634 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.370 local terms energy: -109.498793 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -237.658884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.658884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.045091 (E_RNA) where: Base-Base interactions energy: -143.783 where: short stacking energy: -69.514 Base-Backbone interact. energy: -0.185 local terms energy: -94.077559 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 0.386 (S_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: 424 Temperature: 1.250000 Total energy: -240.371079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.371079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.481065 (E_RNA) where: Base-Base interactions energy: -138.426 where: short stacking energy: -66.168 Base-Backbone interact. energy: -0.330 local terms energy: -101.725859 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -231.958845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.958845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.405329 (E_RNA) where: Base-Base interactions energy: -128.713 where: short stacking energy: -61.189 Base-Backbone interact. energy: -0.272 local terms energy: -103.420378 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -222.948808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.948808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.439495 (E_RNA) where: Base-Base interactions energy: -136.575 where: short stacking energy: -69.539 Base-Backbone interact. energy: -0.581 local terms energy: -86.283701 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -403.234916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.234916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.261163 (E_RNA) where: Base-Base interactions energy: -270.777 where: short stacking energy: -110.669 Base-Backbone interact. energy: -1.967 local terms energy: -130.517134 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -339.949320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.949320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.004753 (E_RNA) where: Base-Base interactions energy: -209.136 where: short stacking energy: -95.716 Base-Backbone interact. energy: -0.489 local terms energy: -130.380390 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -305.710550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.710550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.026848 (E_RNA) where: Base-Base interactions energy: -185.498 where: short stacking energy: -90.436 Base-Backbone interact. energy: -0.098 local terms energy: -120.431310 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -304.121826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.121826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.142168 (E_RNA) where: Base-Base interactions energy: -194.949 where: short stacking energy: -99.887 Base-Backbone interact. energy: -0.065 local terms energy: -109.128560 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -261.913229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.913229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.952382 (E_RNA) where: Base-Base interactions energy: -161.094 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.317 local terms energy: -100.541318 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.039 (S_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: 425 Temperature: 1.150000 Total energy: -242.619608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.619608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.718876 (E_RNA) where: Base-Base interactions energy: -156.070 where: short stacking energy: -73.187 Base-Backbone interact. energy: -0.709 local terms energy: -85.940274 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: 0.099 (S_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: 425 Temperature: 1.200000 Total energy: -237.075888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.075888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.724383 (E_RNA) where: Base-Base interactions energy: -145.862 where: short stacking energy: -61.314 Base-Backbone interact. energy: -0.735 local terms energy: -91.127691 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -233.461502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.461502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.584356 (E_RNA) where: Base-Base interactions energy: -137.608 where: short stacking energy: -67.270 Base-Backbone interact. energy: -0.131 local terms energy: -95.845431 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -233.472420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.472420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.491213 (E_RNA) where: Base-Base interactions energy: -134.881 where: short stacking energy: -56.766 Base-Backbone interact. energy: -0.998 local terms energy: -97.611930 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -235.032235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.032235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.310764 (E_RNA) where: Base-Base interactions energy: -143.320 where: short stacking energy: -63.495 Base-Backbone interact. energy: -0.454 local terms energy: -91.536606 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.279 (S_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: 426 Temperature: 0.900000 Total energy: -403.955241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.955241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.089879 (E_RNA) where: Base-Base interactions energy: -283.371 where: short stacking energy: -108.875 Base-Backbone interact. energy: -0.488 local terms energy: -120.230887 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. 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: -342.438789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.438789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.480807 (E_RNA) where: Base-Base interactions energy: -216.616 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.743 local terms energy: -125.121543 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.042 (S_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: 426 Temperature: 1.000000 Total energy: -293.542776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.542776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.043439 (E_RNA) where: Base-Base interactions energy: -176.869 where: short stacking energy: -93.267 Base-Backbone interact. energy: -0.139 local terms energy: -117.035853 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -301.208848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.208848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.215234 (E_RNA) where: Base-Base interactions energy: -182.159 where: short stacking energy: -101.228 Base-Backbone interact. energy: -0.070 local terms energy: -118.985787 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.006 (S_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: 426 Temperature: 1.100000 Total energy: -267.396504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.396504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.607866 (E_RNA) where: Base-Base interactions energy: -156.782 where: short stacking energy: -88.340 Base-Backbone interact. energy: -0.087 local terms energy: -110.739231 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -252.659841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.659841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.116793 (E_RNA) where: Base-Base interactions energy: -143.563 where: short stacking energy: -71.271 Base-Backbone interact. energy: -0.547 local terms energy: -109.007346 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -241.523080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.523080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.539025 (E_RNA) where: Base-Base interactions energy: -136.757 where: short stacking energy: -71.457 Base-Backbone interact. energy: -0.213 local terms energy: -104.568571 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.016 (S_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: 426 Temperature: 1.250000 Total energy: -239.643571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.643571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.643571 (E_RNA) where: Base-Base interactions energy: -137.286 where: short stacking energy: -60.026 Base-Backbone interact. energy: -0.121 local terms energy: -102.237224 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -226.097867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.097867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.615761 (E_RNA) where: Base-Base interactions energy: -127.695 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.409 local terms energy: -98.512198 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -228.601215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.601215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.132429 (E_RNA) where: Base-Base interactions energy: -133.505 where: short stacking energy: -65.118 Base-Backbone interact. energy: 0.043 local terms energy: -95.670569 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.531 (S_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: 427 Temperature: 0.900000 Total energy: -407.727443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.727443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.062990 (E_RNA) where: Base-Base interactions energy: -275.898 where: short stacking energy: -117.919 Base-Backbone interact. energy: -0.595 local terms energy: -131.569160 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. 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: -354.602716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.602716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.642020 (E_RNA) where: Base-Base interactions energy: -231.794 where: short stacking energy: -110.445 Base-Backbone interact. energy: -1.281 local terms energy: -121.566431 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.039 (S_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: 427 Temperature: 1.000000 Total energy: -287.695708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.695708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.710224 (E_RNA) where: Base-Base interactions energy: -171.274 where: short stacking energy: -93.426 Base-Backbone interact. energy: -0.313 local terms energy: -116.123393 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -279.374625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.374625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.394946 (E_RNA) where: Base-Base interactions energy: -165.822 where: short stacking energy: -84.070 Base-Backbone interact. energy: 0.926 local terms energy: -114.499332 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.020 (S_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: 427 Temperature: 1.100000 Total energy: -265.116639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.116639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.322792 (E_RNA) where: Base-Base interactions energy: -151.107 where: short stacking energy: -79.433 Base-Backbone interact. energy: -0.010 local terms energy: -114.205659 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -263.976083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.976083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.992038 (E_RNA) where: Base-Base interactions energy: -154.390 where: short stacking energy: -79.502 Base-Backbone interact. energy: -0.277 local terms energy: -109.324909 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -236.672363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.672363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.779967 (E_RNA) where: Base-Base interactions energy: -134.850 where: short stacking energy: -63.521 Base-Backbone interact. energy: -1.373 local terms energy: -100.556514 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 0.108 (S_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: 427 Temperature: 1.250000 Total energy: -243.017693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.017693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.096863 (E_RNA) where: Base-Base interactions energy: -144.379 where: short stacking energy: -67.439 Base-Backbone interact. energy: -0.128 local terms energy: -98.589501 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -226.720708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.720708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.128235 (E_RNA) where: Base-Base interactions energy: -127.363 where: short stacking energy: -69.947 Base-Backbone interact. energy: 5.431 local terms energy: -105.195646 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -208.174165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.174165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.887170 (E_RNA) where: Base-Base interactions energy: -135.128 where: short stacking energy: -56.398 Base-Backbone interact. energy: -0.250 local terms energy: -73.510015 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.713 (S_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: 428 Temperature: 0.900000 Total energy: -405.058411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.058411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.381967 (E_RNA) where: Base-Base interactions energy: -267.788 where: short stacking energy: -108.887 Base-Backbone interact. energy: -1.993 local terms energy: -135.600715 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. 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: -344.892297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.892297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.057404 (E_RNA) where: Base-Base interactions energy: -219.277 where: short stacking energy: -101.815 Base-Backbone interact. energy: 0.878 local terms energy: -126.658385 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -271.495669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.495669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.521511 (E_RNA) where: Base-Base interactions energy: -153.455 where: short stacking energy: -71.968 Base-Backbone interact. energy: -1.352 local terms energy: -116.713619 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -276.220162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.220162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.506035 (E_RNA) where: Base-Base interactions energy: -156.338 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.129 local terms energy: -120.039858 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.286 (S_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: 428 Temperature: 1.100000 Total energy: -265.469498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.469498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.497626 (E_RNA) where: Base-Base interactions energy: -150.953 where: short stacking energy: -84.631 Base-Backbone interact. energy: -0.310 local terms energy: -114.234642 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -249.174986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.174986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.283784 (E_RNA) where: Base-Base interactions energy: -145.944 where: short stacking energy: -79.166 Base-Backbone interact. energy: -1.118 local terms energy: -103.221473 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 1.109 (S_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: 428 Temperature: 1.200000 Total energy: -243.760020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.760020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.888103 (E_RNA) where: Base-Base interactions energy: -164.874 where: short stacking energy: -79.143 Base-Backbone interact. energy: -0.544 local terms energy: -78.470198 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -229.085778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.085778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.243667 (E_RNA) where: Base-Base interactions energy: -142.547 where: short stacking energy: -64.352 Base-Backbone interact. energy: -1.110 local terms energy: -85.587285 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -228.090926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.090926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.232647 (E_RNA) where: Base-Base interactions energy: -134.355 where: short stacking energy: -64.817 Base-Backbone interact. energy: -0.368 local terms energy: -93.508878 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -205.613384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.613384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.930142 (E_RNA) where: Base-Base interactions energy: -128.181 where: short stacking energy: -46.617 Base-Backbone interact. energy: -0.605 local terms energy: -77.143855 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.317 (S_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: 429 Temperature: 0.900000 Total energy: -391.792622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.792622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833036 (E_RNA) where: Base-Base interactions energy: -258.440 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.322 local terms energy: -133.070324 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. 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: -359.524491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.524491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.540823 (E_RNA) where: Base-Base interactions energy: -233.323 where: short stacking energy: -126.106 Base-Backbone interact. energy: 0.280 local terms energy: -126.497372 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -296.491421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.491421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.695599 (E_RNA) where: Base-Base interactions energy: -171.890 where: short stacking energy: -99.744 Base-Backbone interact. energy: -0.138 local terms energy: -124.667841 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -287.408487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.408487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.619720 (E_RNA) where: Base-Base interactions energy: -170.768 where: short stacking energy: -85.695 Base-Backbone interact. energy: -0.429 local terms energy: -116.422754 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.211 (S_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: 429 Temperature: 1.100000 Total energy: -277.674998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.674998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.814288 (E_RNA) where: Base-Base interactions energy: -172.723 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.642 local terms energy: -104.448895 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.139 (S_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: -254.720502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.720502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.771367 (E_RNA) where: Base-Base interactions energy: -157.925 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.321 local terms energy: -96.525753 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -233.722697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.722697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.976897 (E_RNA) where: Base-Base interactions energy: -142.512 where: short stacking energy: -55.100 Base-Backbone interact. energy: -0.750 local terms energy: -90.714864 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.254 (S_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: 429 Temperature: 1.250000 Total energy: -232.219102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.219102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.715783 (E_RNA) where: Base-Base interactions energy: -137.702 where: short stacking energy: -75.529 Base-Backbone interact. energy: -0.164 local terms energy: -94.849532 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -233.609306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.609306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.790183 (E_RNA) where: Base-Base interactions energy: -138.887 where: short stacking energy: -60.408 Base-Backbone interact. energy: 0.705 local terms energy: -95.607911 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -224.853887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.853887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.884267 (E_RNA) where: Base-Base interactions energy: -131.315 where: short stacking energy: -58.824 Base-Backbone interact. energy: 0.253 local terms energy: -93.822400 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.030 (S_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: 430 Temperature: 0.900000 Total energy: -404.219560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.219560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.440412 (E_RNA) where: Base-Base interactions energy: -272.487 where: short stacking energy: -115.254 Base-Backbone interact. energy: 1.748 local terms energy: -133.700658 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. 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: -350.433614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.433614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.865551 (E_RNA) where: Base-Base interactions energy: -214.464 where: short stacking energy: -110.390 Base-Backbone interact. energy: -0.717 local terms energy: -135.684305 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.432 (S_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: -313.633123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.633123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.762781 (E_RNA) where: Base-Base interactions energy: -189.206 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.103 local terms energy: -124.454182 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -297.900239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.900239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.097010 (E_RNA) where: Base-Base interactions energy: -184.229 where: short stacking energy: -93.995 Base-Backbone interact. energy: 0.876 local terms energy: -114.744785 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.197 (S_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: 430 Temperature: 1.100000 Total energy: -262.341810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.341810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.740033 (E_RNA) where: Base-Base interactions energy: -153.668 where: short stacking energy: -72.441 Base-Backbone interact. energy: 4.128 local terms energy: -113.199895 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.398 (S_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: 430 Temperature: 1.150000 Total energy: -255.356135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.356135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.406419 (E_RNA) where: Base-Base interactions energy: -153.328 where: short stacking energy: -73.340 Base-Backbone interact. energy: -0.683 local terms energy: -101.395269 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.050 (S_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: 430 Temperature: 1.200000 Total energy: -258.905176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.905176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.989082 (E_RNA) where: Base-Base interactions energy: -148.843 where: short stacking energy: -84.206 Base-Backbone interact. energy: -0.102 local terms energy: -110.044268 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -234.723173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.723173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.878669 (E_RNA) where: Base-Base interactions energy: -154.217 where: short stacking energy: -75.974 Base-Backbone interact. energy: -0.494 local terms energy: -80.167988 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -218.203642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.203642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.481092 (E_RNA) where: Base-Base interactions energy: -136.067 where: short stacking energy: -66.342 Base-Backbone interact. energy: -0.094 local terms energy: -82.320932 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -215.588495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.588495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.702904 (E_RNA) where: Base-Base interactions energy: -126.994 where: short stacking energy: -46.896 Base-Backbone interact. energy: -0.715 local terms energy: -87.994250 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.114 (S_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: 431 Temperature: 0.900000 Total energy: -410.583650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.583650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.849086 (E_RNA) where: Base-Base interactions energy: -277.406 where: short stacking energy: -120.587 Base-Backbone interact. energy: 0.469 local terms energy: -133.912635 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. 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: -337.551115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.551115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.644824 (E_RNA) where: Base-Base interactions energy: -214.885 where: short stacking energy: -110.453 Base-Backbone interact. energy: -1.078 local terms energy: -121.681694 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.094 (S_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: -275.796810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.796810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.216859 (E_RNA) where: Base-Base interactions energy: -154.657 where: short stacking energy: -80.775 Base-Backbone interact. energy: -1.005 local terms energy: -120.554731 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -281.501424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.501424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.878795 (E_RNA) where: Base-Base interactions energy: -177.498 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.140 local terms energy: -104.240844 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.377 (S_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: 431 Temperature: 1.100000 Total energy: -270.980269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.980269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.982882 (E_RNA) where: Base-Base interactions energy: -161.766 where: short stacking energy: -80.435 Base-Backbone interact. energy: 0.074 local terms energy: -109.290595 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.003 (S_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: -242.974091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.974091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.013198 (E_RNA) where: Base-Base interactions energy: -151.156 where: short stacking energy: -76.774 Base-Backbone interact. energy: -0.493 local terms energy: -91.363977 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.039 (S_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: 431 Temperature: 1.200000 Total energy: -244.355820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.355820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.410544 (E_RNA) where: Base-Base interactions energy: -141.373 where: short stacking energy: -59.080 Base-Backbone interact. energy: -0.996 local terms energy: -102.041514 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -241.615406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.615406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.824745 (E_RNA) where: Base-Base interactions energy: -136.587 where: short stacking energy: -64.781 Base-Backbone interact. energy: 0.310 local terms energy: -105.547957 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -223.446504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.446504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.765021 (E_RNA) where: Base-Base interactions energy: -122.456 where: short stacking energy: -56.270 Base-Backbone interact. energy: -0.212 local terms energy: -101.096186 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -227.085111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.085111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.471176 (E_RNA) where: Base-Base interactions energy: -120.337 where: short stacking energy: -54.354 Base-Backbone interact. energy: -0.122 local terms energy: -107.012344 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.386 (S_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: 432 Temperature: 0.900000 Total energy: -404.244228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.244228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.256863 (E_RNA) where: Base-Base interactions energy: -283.284 where: short stacking energy: -111.978 Base-Backbone interact. energy: -1.167 local terms energy: -119.805821 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -335.687272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.687272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.762813 (E_RNA) where: Base-Base interactions energy: -210.204 where: short stacking energy: -90.607 Base-Backbone interact. energy: -0.485 local terms energy: -125.073842 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -275.961054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.961054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.963991 (E_RNA) where: Base-Base interactions energy: -159.841 where: short stacking energy: -75.776 Base-Backbone interact. energy: -0.394 local terms energy: -115.728405 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.003 (S_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: -277.235240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.235240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.679535 (E_RNA) where: Base-Base interactions energy: -159.290 where: short stacking energy: -83.842 Base-Backbone interact. energy: 1.714 local terms energy: -120.103205 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.444 (S_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: 432 Temperature: 1.100000 Total energy: -288.095240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.095240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.701336 (E_RNA) where: Base-Base interactions energy: -169.310 where: short stacking energy: -94.217 Base-Backbone interact. energy: -0.757 local terms energy: -118.634199 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.606 (S_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: 432 Temperature: 1.150000 Total energy: -245.664838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.664838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.037643 (E_RNA) where: Base-Base interactions energy: -138.489 where: short stacking energy: -67.815 Base-Backbone interact. energy: -0.227 local terms energy: -107.321867 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. 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: -248.479730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.479730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.556732 (E_RNA) where: Base-Base interactions energy: -151.788 where: short stacking energy: -66.053 Base-Backbone interact. energy: -0.334 local terms energy: -97.434655 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -12.312 Dist. restrs. and SS energy: 1.077 (S_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: 432 Temperature: 1.250000 Total energy: -230.295827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.295827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.356509 (E_RNA) where: Base-Base interactions energy: -138.023 where: short stacking energy: -54.255 Base-Backbone interact. energy: -0.138 local terms energy: -92.195488 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -224.525380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.525380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.118930 (E_RNA) where: Base-Base interactions energy: -126.524 where: short stacking energy: -48.539 Base-Backbone interact. energy: 1.995 local terms energy: -100.589218 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -224.206483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.206483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.499162 (E_RNA) where: Base-Base interactions energy: -129.622 where: short stacking energy: -67.627 Base-Backbone interact. energy: -1.215 local terms energy: -93.662990 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.293 (S_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: 433 Temperature: 0.900000 Total energy: -393.644526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.644526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.953926 (E_RNA) where: Base-Base interactions energy: -269.925 where: short stacking energy: -111.839 Base-Backbone interact. energy: -0.699 local terms energy: -123.329516 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.309 (S_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: 433 Temperature: 0.950000 Total energy: -294.283480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.283480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.355599 (E_RNA) where: Base-Base interactions energy: -172.754 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.418 local terms energy: -121.183467 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -330.841155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.841155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.893114 (E_RNA) where: Base-Base interactions energy: -204.847 where: short stacking energy: -99.303 Base-Backbone interact. energy: -0.346 local terms energy: -125.699736 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.052 (S_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: 433 Temperature: 1.050000 Total energy: -276.584932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.584932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.639303 (E_RNA) where: Base-Base interactions energy: -152.869 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.753 local terms energy: -123.017175 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.054 (S_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: -271.927057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.927057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.007442 (E_RNA) where: Base-Base interactions energy: -156.486 where: short stacking energy: -75.264 Base-Backbone interact. energy: -0.119 local terms energy: -115.402299 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -267.391996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.391996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.437608 (E_RNA) where: Base-Base interactions energy: -162.448 where: short stacking energy: -81.091 Base-Backbone interact. energy: -1.012 local terms energy: -103.977892 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.046 (S_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: 433 Temperature: 1.200000 Total energy: -243.956687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.956687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.404449 (E_RNA) where: Base-Base interactions energy: -140.648 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.228 local terms energy: -103.527732 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 0.448 (S_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: 433 Temperature: 1.250000 Total energy: -229.873091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.873091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.882880 (E_RNA) where: Base-Base interactions energy: -135.978 where: short stacking energy: -56.157 Base-Backbone interact. energy: 0.027 local terms energy: -93.931682 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -234.677273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.677273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.183003 (E_RNA) where: Base-Base interactions energy: -140.775 where: short stacking energy: -64.249 Base-Backbone interact. energy: 1.832 local terms energy: -96.240326 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -224.008656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.008656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.111661 (E_RNA) where: Base-Base interactions energy: -124.501 where: short stacking energy: -64.674 Base-Backbone interact. energy: -0.280 local terms energy: -99.330098 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -396.468110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.468110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.705138 (E_RNA) where: Base-Base interactions energy: -274.127 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.076 local terms energy: -122.502507 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.237 (S_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: 434 Temperature: 0.950000 Total energy: -330.604798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.604798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.011479 (E_RNA) where: Base-Base interactions energy: -185.896 where: short stacking energy: -112.972 Base-Backbone interact. energy: -0.955 local terms energy: -144.160660 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.407 (S_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: 434 Temperature: 1.000000 Total energy: -327.183686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.183686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.349140 (E_RNA) where: Base-Base interactions energy: -202.118 where: short stacking energy: -99.487 Base-Backbone interact. energy: -0.002 local terms energy: -125.229557 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.165 (S_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: 434 Temperature: 1.050000 Total energy: -287.844676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.844676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.433924 (E_RNA) where: Base-Base interactions energy: -173.039 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.064 local terms energy: -115.330211 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -265.810918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.810918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.927647 (E_RNA) where: Base-Base interactions energy: -156.538 where: short stacking energy: -79.888 Base-Backbone interact. energy: -0.310 local terms energy: -109.079413 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.117 (S_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: 434 Temperature: 1.150000 Total energy: -249.675987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.675987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.744577 (E_RNA) where: Base-Base interactions energy: -148.730 where: short stacking energy: -73.436 Base-Backbone interact. energy: -0.741 local terms energy: -100.274290 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.069 (S_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: 434 Temperature: 1.200000 Total energy: -242.381832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.381832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.602161 (E_RNA) where: Base-Base interactions energy: -135.062 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.629 local terms energy: -106.911781 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.220 (S_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: 434 Temperature: 1.250000 Total energy: -230.270561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.270561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.041294 (E_RNA) where: Base-Base interactions energy: -130.260 where: short stacking energy: -66.087 Base-Backbone interact. energy: -0.619 local terms energy: -100.162151 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -228.507382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.507382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.536870 (E_RNA) where: Base-Base interactions energy: -126.031 where: short stacking energy: -60.713 Base-Backbone interact. energy: 3.407 local terms energy: -105.913312 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -218.724819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.724819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.772151 (E_RNA) where: Base-Base interactions energy: -125.503 where: short stacking energy: -53.596 Base-Backbone interact. energy: -0.411 local terms energy: -92.858211 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -403.975329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.975329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.046077 (E_RNA) where: Base-Base interactions energy: -272.854 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.779 local terms energy: -130.412117 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. 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: -341.409261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.409261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.489591 (E_RNA) where: Base-Base interactions energy: -223.014 where: short stacking energy: -105.081 Base-Backbone interact. energy: -0.455 local terms energy: -118.020936 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -320.663918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.663918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.812989 (E_RNA) where: Base-Base interactions energy: -207.719 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.508 local terms energy: -112.585865 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -291.906512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.906512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.964818 (E_RNA) where: Base-Base interactions energy: -174.343 where: short stacking energy: -85.717 Base-Backbone interact. energy: -0.156 local terms energy: -117.465944 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.058 (S_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: 435 Temperature: 1.100000 Total energy: -294.844859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.844859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.080768 (E_RNA) where: Base-Base interactions energy: -178.824 where: short stacking energy: -88.690 Base-Backbone interact. energy: -0.400 local terms energy: -115.856864 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.236 (S_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: -252.456037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.456037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.721596 (E_RNA) where: Base-Base interactions energy: -155.760 where: short stacking energy: -86.174 Base-Backbone interact. energy: -0.392 local terms energy: -96.569475 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.266 (S_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: 435 Temperature: 1.200000 Total energy: -236.814414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.004346 (E_RNA) where: Base-Base interactions energy: -138.597 where: short stacking energy: -72.279 Base-Backbone interact. energy: -0.296 local terms energy: -98.111455 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -234.405256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.405256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.492546 (E_RNA) where: Base-Base interactions energy: -137.968 where: short stacking energy: -67.861 Base-Backbone interact. energy: 0.990 local terms energy: -97.514588 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -221.153564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.153564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.358025 (E_RNA) where: Base-Base interactions energy: -128.837 where: short stacking energy: -55.508 Base-Backbone interact. energy: -0.056 local terms energy: -92.465372 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -215.989856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.989856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.308828 (E_RNA) where: Base-Base interactions energy: -124.202 where: short stacking energy: -66.977 Base-Backbone interact. energy: 1.358 local terms energy: -93.465212 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.319 (S_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: 436 Temperature: 0.900000 Total energy: -401.991516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.991516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.562054 (E_RNA) where: Base-Base interactions energy: -259.149 where: short stacking energy: -118.809 Base-Backbone interact. energy: -0.653 local terms energy: -142.759619 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. 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: -346.439467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.439467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.633166 (E_RNA) where: Base-Base interactions energy: -221.701 where: short stacking energy: -111.095 Base-Backbone interact. energy: -1.174 local terms energy: -123.757945 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -325.930022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.930022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.632722 (E_RNA) where: Base-Base interactions energy: -201.730 where: short stacking energy: -100.605 Base-Backbone interact. energy: -0.171 local terms energy: -124.731794 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -296.695137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.695137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.799004 (E_RNA) where: Base-Base interactions energy: -174.791 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.188 local terms energy: -121.820135 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.104 (S_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: -267.272838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.272838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.513649 (E_RNA) where: Base-Base interactions energy: -164.096 where: short stacking energy: -83.731 Base-Backbone interact. energy: -1.005 local terms energy: -102.412842 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.241 (S_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: 436 Temperature: 1.150000 Total energy: -259.416999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.416999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.428415 (E_RNA) where: Base-Base interactions energy: -161.938 where: short stacking energy: -78.134 Base-Backbone interact. energy: -0.471 local terms energy: -97.018996 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -237.605272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.605272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.804595 (E_RNA) where: Base-Base interactions energy: -146.530 where: short stacking energy: -58.366 Base-Backbone interact. energy: 1.540 local terms energy: -92.814207 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -232.951053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.951053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.084646 (E_RNA) where: Base-Base interactions energy: -134.665 where: short stacking energy: -64.324 Base-Backbone interact. energy: 0.941 local terms energy: -99.360711 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -238.479314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.479314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.669235 (E_RNA) where: Base-Base interactions energy: -138.855 where: short stacking energy: -72.131 Base-Backbone interact. energy: -0.088 local terms energy: -99.726017 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -16.920 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -233.492648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.492648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.088185 (E_RNA) where: Base-Base interactions energy: -142.758 where: short stacking energy: -62.410 Base-Backbone interact. energy: -0.402 local terms energy: -90.927497 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.596 (S_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: 437 Temperature: 0.900000 Total energy: -397.212507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.212507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.337025 (E_RNA) where: Base-Base interactions energy: -262.822 where: short stacking energy: -109.276 Base-Backbone interact. energy: -1.406 local terms energy: -133.109204 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. 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: -347.713517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.713517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.880280 (E_RNA) where: Base-Base interactions energy: -221.742 where: short stacking energy: -94.975 Base-Backbone interact. energy: -0.820 local terms energy: -125.318559 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -315.153499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.153499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.513297 (E_RNA) where: Base-Base interactions energy: -185.942 where: short stacking energy: -97.022 Base-Backbone interact. energy: 0.319 local terms energy: -129.890322 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.360 (S_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: 437 Temperature: 1.050000 Total energy: -280.147737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.147737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.442578 (E_RNA) where: Base-Base interactions energy: -152.924 where: short stacking energy: -80.439 Base-Backbone interact. energy: -0.130 local terms energy: -127.389025 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -252.429612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.429612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.445910 (E_RNA) where: Base-Base interactions energy: -164.066 where: short stacking energy: -68.262 Base-Backbone interact. energy: -0.181 local terms energy: -88.199421 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -260.403342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.403342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.856543 (E_RNA) where: Base-Base interactions energy: -150.935 where: short stacking energy: -74.342 Base-Backbone interact. energy: -0.276 local terms energy: -109.645220 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -261.527820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.527820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.769163 (E_RNA) where: Base-Base interactions energy: -161.087 where: short stacking energy: -81.802 Base-Backbone interact. energy: -0.199 local terms energy: -100.483461 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.241 (S_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: 437 Temperature: 1.250000 Total energy: -237.044223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.044223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.423302 (E_RNA) where: Base-Base interactions energy: -138.155 where: short stacking energy: -61.378 Base-Backbone interact. energy: -0.320 local terms energy: -98.948031 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -226.448498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.448498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.615418 (E_RNA) where: Base-Base interactions energy: -132.270 where: short stacking energy: -59.042 Base-Backbone interact. energy: -0.115 local terms energy: -94.230063 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -237.690678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.690678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.718927 (E_RNA) where: Base-Base interactions energy: -142.218 where: short stacking energy: -71.676 Base-Backbone interact. energy: -0.237 local terms energy: -95.263973 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.028 (S_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: 438 Temperature: 0.900000 Total energy: -397.579820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.579820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.864160 (E_RNA) where: Base-Base interactions energy: -268.644 where: short stacking energy: -113.264 Base-Backbone interact. energy: 1.567 local terms energy: -130.786924 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. 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: -353.478957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.478957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.763886 (E_RNA) where: Base-Base interactions energy: -231.815 where: short stacking energy: -98.939 Base-Backbone interact. energy: 0.675 local terms energy: -122.623902 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -316.816194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.816194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.664037 (E_RNA) where: Base-Base interactions energy: -198.107 where: short stacking energy: -83.672 Base-Backbone interact. energy: -1.028 local terms energy: -118.528910 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.848 (S_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: 438 Temperature: 1.050000 Total energy: -279.050396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.050396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.227912 (E_RNA) where: Base-Base interactions energy: -160.750 where: short stacking energy: -86.565 Base-Backbone interact. energy: -0.552 local terms energy: -117.926204 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.178 (S_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: 438 Temperature: 1.100000 Total energy: -262.032729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.032729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.495077 (E_RNA) where: Base-Base interactions energy: -150.499 where: short stacking energy: -76.469 Base-Backbone interact. energy: -0.211 local terms energy: -111.785282 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -253.531749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.531749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.170867 (E_RNA) where: Base-Base interactions energy: -150.759 where: short stacking energy: -79.383 Base-Backbone interact. energy: -0.287 local terms energy: -103.124553 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -249.543947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.543947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.616089 (E_RNA) where: Base-Base interactions energy: -147.701 where: short stacking energy: -63.525 Base-Backbone interact. energy: -0.819 local terms energy: -101.096721 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.072 (S_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: 438 Temperature: 1.250000 Total energy: -239.328427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.328427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.680432 (E_RNA) where: Base-Base interactions energy: -140.141 where: short stacking energy: -66.346 Base-Backbone interact. energy: -0.449 local terms energy: -99.091010 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -226.581347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.581347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.792760 (E_RNA) where: Base-Base interactions energy: -129.168 where: short stacking energy: -55.658 Base-Backbone interact. energy: -0.230 local terms energy: -97.393978 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -228.845322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.845322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.963647 (E_RNA) where: Base-Base interactions energy: -133.350 where: short stacking energy: -67.077 Base-Backbone interact. energy: -0.233 local terms energy: -95.380449 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.118 (S_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: 439 Temperature: 0.900000 Total energy: -382.984138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.984138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.371294 (E_RNA) where: Base-Base interactions energy: -243.574 where: short stacking energy: -111.907 Base-Backbone interact. energy: -0.467 local terms energy: -139.330375 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -351.756757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.756757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.804243 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.162 local terms energy: -127.336541 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -324.286204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.286204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.286204 (E_RNA) where: Base-Base interactions energy: -196.459 where: short stacking energy: -97.209 Base-Backbone interact. energy: -0.368 local terms energy: -127.459331 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -270.909441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.909441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.172182 (E_RNA) where: Base-Base interactions energy: -151.483 where: short stacking energy: -74.355 Base-Backbone interact. energy: -0.472 local terms energy: -119.217582 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.263 (S_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: 439 Temperature: 1.100000 Total energy: -262.830042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.830042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.932414 (E_RNA) where: Base-Base interactions energy: -158.181 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.551 local terms energy: -104.199856 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 0.102 (S_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: 439 Temperature: 1.150000 Total energy: -257.823272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.823272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.745965 (E_RNA) where: Base-Base interactions energy: -162.725 where: short stacking energy: -77.830 Base-Backbone interact. energy: -0.330 local terms energy: -95.690759 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. 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: -255.324050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.324050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.575830 (E_RNA) where: Base-Base interactions energy: -164.986 where: short stacking energy: -81.147 Base-Backbone interact. energy: -0.725 local terms energy: -89.864911 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.252 (S_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: 439 Temperature: 1.250000 Total energy: -228.682678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.682678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.785333 (E_RNA) where: Base-Base interactions energy: -129.127 where: short stacking energy: -62.556 Base-Backbone interact. energy: -0.266 local terms energy: -99.392886 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -226.520601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.520601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.434202 (E_RNA) where: Base-Base interactions energy: -140.432 where: short stacking energy: -74.970 Base-Backbone interact. energy: -0.258 local terms energy: -86.743591 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -214.039635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.039635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.257402 (E_RNA) where: Base-Base interactions energy: -124.624 where: short stacking energy: -49.472 Base-Backbone interact. energy: -1.650 local terms energy: -87.983881 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.218 (S_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: 440 Temperature: 0.900000 Total energy: -383.332002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.332002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.455701 (E_RNA) where: Base-Base interactions energy: -257.892 where: short stacking energy: -112.270 Base-Backbone interact. energy: -0.193 local terms energy: -125.370628 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -344.957207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.957207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.981969 (E_RNA) where: Base-Base interactions energy: -212.422 where: short stacking energy: -106.995 Base-Backbone interact. energy: -0.306 local terms energy: -132.253150 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -325.910859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.910859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.132466 (E_RNA) where: Base-Base interactions energy: -202.257 where: short stacking energy: -101.198 Base-Backbone interact. energy: -0.218 local terms energy: -123.657357 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -331.969675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.969675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.621143 (E_RNA) where: Base-Base interactions energy: -208.408 where: short stacking energy: -103.768 Base-Backbone interact. energy: -0.034 local terms energy: -124.178619 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.651 (S_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: 440 Temperature: 1.100000 Total energy: -262.348262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.348262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.482689 (E_RNA) where: Base-Base interactions energy: -156.690 where: short stacking energy: -76.505 Base-Backbone interact. energy: -1.127 local terms energy: -104.665429 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.134 (S_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: 440 Temperature: 1.150000 Total energy: -262.479908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.479908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.479908 (E_RNA) where: Base-Base interactions energy: -152.834 where: short stacking energy: -79.515 Base-Backbone interact. energy: -0.308 local terms energy: -109.338551 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -249.434745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.434745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.452281 (E_RNA) where: Base-Base interactions energy: -162.810 where: short stacking energy: -79.477 Base-Backbone interact. energy: 2.079 local terms energy: -88.721415 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -14.219 Dist. restrs. and SS energy: 0.018 (S_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: 440 Temperature: 1.250000 Total energy: -236.417792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.417792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.510908 (E_RNA) where: Base-Base interactions energy: -146.834 where: short stacking energy: -67.228 Base-Backbone interact. energy: -0.470 local terms energy: -89.206307 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -228.338148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.338148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.671086 (E_RNA) where: Base-Base interactions energy: -150.256 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.687 local terms energy: -77.728067 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -227.443488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.443488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.581874 (E_RNA) where: Base-Base interactions energy: -132.408 where: short stacking energy: -58.958 Base-Backbone interact. energy: -0.279 local terms energy: -94.894437 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.138 (S_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: 441 Temperature: 0.900000 Total energy: -387.873378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.873378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.923970 (E_RNA) where: Base-Base interactions energy: -269.417 where: short stacking energy: -118.756 Base-Backbone interact. energy: -0.733 local terms energy: -117.773544 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -342.512540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.512540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.837284 (E_RNA) where: Base-Base interactions energy: -217.650 where: short stacking energy: -106.447 Base-Backbone interact. energy: -0.168 local terms energy: -125.019477 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -319.315669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.315669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.585602 (E_RNA) where: Base-Base interactions energy: -197.523 where: short stacking energy: -93.118 Base-Backbone interact. energy: -0.596 local terms energy: -121.467414 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 0.270 (S_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: 441 Temperature: 1.050000 Total energy: -291.566471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.566471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.070347 (E_RNA) where: Base-Base interactions energy: -173.176 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.517 local terms energy: -118.378231 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.504 (S_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: 441 Temperature: 1.100000 Total energy: -305.245441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.245441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.259816 (E_RNA) where: Base-Base interactions energy: -193.063 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.086 local terms energy: -112.110490 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -259.536819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.536819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.681778 (E_RNA) where: Base-Base interactions energy: -155.361 where: short stacking energy: -76.913 Base-Backbone interact. energy: 1.034 local terms energy: -105.354788 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -249.067143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.067143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.129585 (E_RNA) where: Base-Base interactions energy: -153.588 where: short stacking energy: -62.840 Base-Backbone interact. energy: 2.155 local terms energy: -97.696253 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.062 (S_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: 441 Temperature: 1.250000 Total energy: -233.979553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.979553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.162730 (E_RNA) where: Base-Base interactions energy: -141.545 where: short stacking energy: -61.791 Base-Backbone interact. energy: -0.335 local terms energy: -92.283132 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -227.746898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.746898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.425421 (E_RNA) where: Base-Base interactions energy: -132.258 where: short stacking energy: -69.622 Base-Backbone interact. energy: -0.241 local terms energy: -95.926091 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -223.101744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.101744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.243291 (E_RNA) where: Base-Base interactions energy: -130.485 where: short stacking energy: -62.160 Base-Backbone interact. energy: -0.087 local terms energy: -92.671257 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.142 (S_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: 442 Temperature: 0.900000 Total energy: -395.580742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.580742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.657860 (E_RNA) where: Base-Base interactions energy: -257.285 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.671 local terms energy: -137.701416 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -345.626746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.626746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.677716 (E_RNA) where: Base-Base interactions energy: -215.135 where: short stacking energy: -102.916 Base-Backbone interact. energy: -0.141 local terms energy: -130.401020 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -317.263746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.263746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.269418 (E_RNA) where: Base-Base interactions energy: -200.354 where: short stacking energy: -99.766 Base-Backbone interact. energy: -0.671 local terms energy: -116.244015 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.006 (S_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: 442 Temperature: 1.050000 Total energy: -294.864672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.864672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.108676 (E_RNA) where: Base-Base interactions energy: -171.932 where: short stacking energy: -96.558 Base-Backbone interact. energy: -0.128 local terms energy: -123.049231 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -279.110968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.110968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.174587 (E_RNA) where: Base-Base interactions energy: -158.869 where: short stacking energy: -74.357 Base-Backbone interact. energy: -0.423 local terms energy: -119.882250 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.064 (S_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: -285.023910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.023910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.182245 (E_RNA) where: Base-Base interactions energy: -172.089 where: short stacking energy: -71.943 Base-Backbone interact. energy: -0.811 local terms energy: -113.281760 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -243.357634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.357634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.367263 (E_RNA) where: Base-Base interactions energy: -151.096 where: short stacking energy: -61.326 Base-Backbone interact. energy: -1.500 local terms energy: -90.771405 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.010 (S_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: 442 Temperature: 1.250000 Total energy: -238.108327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.108327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.641674 (E_RNA) where: Base-Base interactions energy: -132.588 where: short stacking energy: -77.687 Base-Backbone interact. energy: -0.524 local terms energy: -105.529424 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -233.744949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.744949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.175379 (E_RNA) where: Base-Base interactions energy: -137.865 where: short stacking energy: -66.996 Base-Backbone interact. energy: -0.125 local terms energy: -96.185231 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -235.950143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.950143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.139513 (E_RNA) where: Base-Base interactions energy: -125.047 where: short stacking energy: -63.916 Base-Backbone interact. energy: -0.339 local terms energy: -110.753360 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.189 (S_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: 443 Temperature: 0.900000 Total energy: -393.467566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.467566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.531057 (E_RNA) where: Base-Base interactions energy: -263.632 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.920 local terms energy: -128.978709 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. 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: -350.686084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.686084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.482035 (E_RNA) where: Base-Base interactions energy: -230.751 where: short stacking energy: -108.518 Base-Backbone interact. energy: -0.426 local terms energy: -120.305429 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -303.273235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.273235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.401417 (E_RNA) where: Base-Base interactions energy: -183.482 where: short stacking energy: -89.694 Base-Backbone interact. energy: 0.026 local terms energy: -119.944740 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.128 (S_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: 443 Temperature: 1.050000 Total energy: -261.953632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.953632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.409913 (E_RNA) where: Base-Base interactions energy: -151.149 where: short stacking energy: -73.662 Base-Backbone interact. energy: -0.245 local terms energy: -111.015295 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -286.318099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.318099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.539059 (E_RNA) where: Base-Base interactions energy: -169.467 where: short stacking energy: -97.237 Base-Backbone interact. energy: -0.172 local terms energy: -116.900280 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.221 (S_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: -249.694463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.694463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.862628 (E_RNA) where: Base-Base interactions energy: -144.774 where: short stacking energy: -70.728 Base-Backbone interact. energy: -0.438 local terms energy: -104.650760 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -243.448258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.448258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.612789 (E_RNA) where: Base-Base interactions energy: -135.076 where: short stacking energy: -65.437 Base-Backbone interact. energy: 0.132 local terms energy: -108.669133 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -243.691036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.691036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.010980 (E_RNA) where: Base-Base interactions energy: -135.794 where: short stacking energy: -64.770 Base-Backbone interact. energy: -1.010 local terms energy: -107.207278 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -236.671482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.671482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.722359 (E_RNA) where: Base-Base interactions energy: -139.153 where: short stacking energy: -69.153 Base-Backbone interact. energy: 2.453 local terms energy: -100.023202 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -223.448156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.448156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.605475 (E_RNA) where: Base-Base interactions energy: -141.502 where: short stacking energy: -67.429 Base-Backbone interact. energy: 0.180 local terms energy: -82.282821 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.157 (S_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: 444 Temperature: 0.900000 Total energy: -382.200027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.200027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.374886 (E_RNA) where: Base-Base interactions energy: -264.592 where: short stacking energy: -124.150 Base-Backbone interact. energy: 0.953 local terms energy: -118.735898 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. 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: -328.029541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.029541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.420319 (E_RNA) where: Base-Base interactions energy: -202.108 where: short stacking energy: -90.517 Base-Backbone interact. energy: -0.630 local terms energy: -125.682322 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.391 (S_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: 444 Temperature: 1.000000 Total energy: -304.870574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.870574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.870574 (E_RNA) where: Base-Base interactions energy: -190.294 where: short stacking energy: -89.829 Base-Backbone interact. energy: -0.645 local terms energy: -113.932118 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -25.674 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -307.145680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.145680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.552674 (E_RNA) where: Base-Base interactions energy: -187.100 where: short stacking energy: -86.361 Base-Backbone interact. energy: -1.321 local terms energy: -119.131715 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -278.249127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.249127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.546200 (E_RNA) where: Base-Base interactions energy: -181.499 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.221 local terms energy: -96.825653 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.297 (S_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: -255.849449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.849449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.858162 (E_RNA) where: Base-Base interactions energy: -155.123 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.409 local terms energy: -100.326078 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.009 (S_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: 444 Temperature: 1.200000 Total energy: -240.454550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.454550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.461292 (E_RNA) where: Base-Base interactions energy: -140.545 where: short stacking energy: -68.460 Base-Backbone interact. energy: -0.463 local terms energy: -99.452631 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -15.344 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -236.409679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.409679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.976536 (E_RNA) where: Base-Base interactions energy: -137.762 where: short stacking energy: -68.381 Base-Backbone interact. energy: -0.049 local terms energy: -99.165306 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -233.462979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.462979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.760368 (E_RNA) where: Base-Base interactions energy: -149.710 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.686 local terms energy: -83.363918 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -220.220761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.220761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.576670 (E_RNA) where: Base-Base interactions energy: -127.874 where: short stacking energy: -63.649 Base-Backbone interact. energy: 0.652 local terms energy: -93.354979 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.356 (S_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: 445 Temperature: 0.900000 Total energy: -416.449995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.449995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.690294 (E_RNA) where: Base-Base interactions energy: -286.142 where: short stacking energy: -116.405 Base-Backbone interact. energy: -0.789 local terms energy: -129.759397 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -335.367848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.367848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.480650 (E_RNA) where: Base-Base interactions energy: -215.712 where: short stacking energy: -96.312 Base-Backbone interact. energy: -2.145 local terms energy: -117.623519 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.113 (S_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: 445 Temperature: 1.000000 Total energy: -315.099971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.099971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.277493 (E_RNA) where: Base-Base interactions energy: -185.395 where: short stacking energy: -89.279 Base-Backbone interact. energy: -0.077 local terms energy: -129.805113 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -299.015207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.015207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.365634 (E_RNA) where: Base-Base interactions energy: -188.339 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.718 local terms energy: -110.308663 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -266.337488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.337488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.356723 (E_RNA) where: Base-Base interactions energy: -159.892 where: short stacking energy: -79.564 Base-Backbone interact. energy: -1.069 local terms energy: -105.396350 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.019 (S_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: -253.459913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.459913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.703432 (E_RNA) where: Base-Base interactions energy: -152.693 where: short stacking energy: -70.519 Base-Backbone interact. energy: -1.224 local terms energy: -99.786703 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.244 (S_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: 445 Temperature: 1.200000 Total energy: -241.987785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.987785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.014477 (E_RNA) where: Base-Base interactions energy: -147.986 where: short stacking energy: -74.975 Base-Backbone interact. energy: -0.299 local terms energy: -93.728801 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -235.662922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.662922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.931730 (E_RNA) where: Base-Base interactions energy: -139.199 where: short stacking energy: -60.653 Base-Backbone interact. energy: -0.059 local terms energy: -96.673900 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. 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: -234.379882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.379882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.677150 (E_RNA) where: Base-Base interactions energy: -132.005 where: short stacking energy: -67.075 Base-Backbone interact. energy: -0.339 local terms energy: -102.333016 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -222.562646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.562646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.598536 (E_RNA) where: Base-Base interactions energy: -134.831 where: short stacking energy: -67.207 Base-Backbone interact. energy: -0.133 local terms energy: -87.635247 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -2.919 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.036 (S_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: 446 Temperature: 0.900000 Total energy: -407.239636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.239636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.427148 (E_RNA) where: Base-Base interactions energy: -277.258 where: short stacking energy: -122.357 Base-Backbone interact. energy: -1.025 local terms energy: -129.143299 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -335.776048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.776048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.060289 (E_RNA) where: Base-Base interactions energy: -211.162 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.402 local terms energy: -124.496112 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.284 (S_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: 446 Temperature: 1.000000 Total energy: -320.399935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.399935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.425063 (E_RNA) where: Base-Base interactions energy: -192.213 where: short stacking energy: -92.287 Base-Backbone interact. energy: -0.620 local terms energy: -127.592424 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -295.680618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.680618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.821574 (E_RNA) where: Base-Base interactions energy: -178.773 where: short stacking energy: -101.902 Base-Backbone interact. energy: 0.515 local terms energy: -117.564570 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.141 (S_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: 446 Temperature: 1.100000 Total energy: -256.834531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.834531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.954633 (E_RNA) where: Base-Base interactions energy: -157.570 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.763 local terms energy: -98.622337 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -250.654347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.654347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.054964 (E_RNA) where: Base-Base interactions energy: -148.984 where: short stacking energy: -69.656 Base-Backbone interact. energy: -0.864 local terms energy: -101.206382 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.401 (S_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: 446 Temperature: 1.200000 Total energy: -249.704034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.704034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.792044 (E_RNA) where: Base-Base interactions energy: -137.793 where: short stacking energy: -70.006 Base-Backbone interact. energy: -0.361 local terms energy: -111.638071 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.088 (S_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: 446 Temperature: 1.250000 Total energy: -243.617541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.617541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.718976 (E_RNA) where: Base-Base interactions energy: -152.401 where: short stacking energy: -62.304 Base-Backbone interact. energy: -0.149 local terms energy: -91.169564 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -230.564900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.564900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.723748 (E_RNA) where: Base-Base interactions energy: -139.595 where: short stacking energy: -55.658 Base-Backbone interact. energy: -0.596 local terms energy: -91.532186 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. 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: -227.838173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.838173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.995130 (E_RNA) where: Base-Base interactions energy: -122.619 where: short stacking energy: -55.151 Base-Backbone interact. energy: -0.480 local terms energy: -104.896169 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -14.219 Dist. restrs. and SS energy: 0.157 (S_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: 447 Temperature: 0.900000 Total energy: -401.837394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.837394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.865028 (E_RNA) where: Base-Base interactions energy: -270.602 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.445 local terms energy: -130.818212 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. 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: -317.932393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.932393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.130558 (E_RNA) where: Base-Base interactions energy: -196.343 where: short stacking energy: -106.449 Base-Backbone interact. energy: -0.113 local terms energy: -121.674965 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.198 (S_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: -340.123606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.123606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.507298 (E_RNA) where: Base-Base interactions energy: -226.676 where: short stacking energy: -101.872 Base-Backbone interact. energy: -0.036 local terms energy: -113.795268 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -277.295661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.295661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.357815 (E_RNA) where: Base-Base interactions energy: -163.535 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.300 local terms energy: -113.523567 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -270.331645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.331645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.513279 (E_RNA) where: Base-Base interactions energy: -157.637 where: short stacking energy: -76.380 Base-Backbone interact. energy: -0.572 local terms energy: -112.303649 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -251.070857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.070857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.187728 (E_RNA) where: Base-Base interactions energy: -152.524 where: short stacking energy: -68.363 Base-Backbone interact. energy: -0.473 local terms energy: -98.191370 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 0.117 (S_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: 447 Temperature: 1.200000 Total energy: -245.564004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.564004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.899344 (E_RNA) where: Base-Base interactions energy: -135.500 where: short stacking energy: -68.944 Base-Backbone interact. energy: -0.505 local terms energy: -109.893780 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -256.693470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.693470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.806578 (E_RNA) where: Base-Base interactions energy: -166.913 where: short stacking energy: -69.338 Base-Backbone interact. energy: 0.282 local terms energy: -90.175351 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -224.016296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.016296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.057894 (E_RNA) where: Base-Base interactions energy: -133.457 where: short stacking energy: -52.410 Base-Backbone interact. energy: 0.131 local terms energy: -90.732407 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. 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: -220.607728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.607728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.634950 (E_RNA) where: Base-Base interactions energy: -138.517 where: short stacking energy: -55.838 Base-Backbone interact. energy: 1.614 local terms energy: -83.731643 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 0.027 (S_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: 448 Temperature: 0.900000 Total energy: -399.693258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.693258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.800490 (E_RNA) where: Base-Base interactions energy: -278.832 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.706 local terms energy: -120.262324 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -347.117905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.117905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.372398 (E_RNA) where: Base-Base interactions energy: -210.012 where: short stacking energy: -115.404 Base-Backbone interact. energy: -0.513 local terms energy: -136.847460 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.254 (S_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: -333.612084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.612084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.626779 (E_RNA) where: Base-Base interactions energy: -210.828 where: short stacking energy: -89.537 Base-Backbone interact. energy: -0.163 local terms energy: -122.635595 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -274.702135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.702135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.879770 (E_RNA) where: Base-Base interactions energy: -170.525 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.188 local terms energy: -104.166335 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -276.377816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.377816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.412881 (E_RNA) where: Base-Base interactions energy: -148.727 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.231 local terms energy: -127.454518 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -274.649335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.649335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.650145 (E_RNA) where: Base-Base interactions energy: -174.815 where: short stacking energy: -86.975 Base-Backbone interact. energy: -0.230 local terms energy: -100.604818 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 1.001 (S_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: 448 Temperature: 1.200000 Total energy: -245.111989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.111989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.289942 (E_RNA) where: Base-Base interactions energy: -143.141 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.360 local terms energy: -101.788361 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -223.736613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.736613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.930806 (E_RNA) where: Base-Base interactions energy: -125.096 where: short stacking energy: -63.290 Base-Backbone interact. energy: -0.013 local terms energy: -98.821700 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. 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: -220.870446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.870446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.976367 (E_RNA) where: Base-Base interactions energy: -139.789 where: short stacking energy: -68.269 Base-Backbone interact. energy: -0.112 local terms energy: -81.076036 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -220.807924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.807924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.925155 (E_RNA) where: Base-Base interactions energy: -139.597 where: short stacking energy: -68.314 Base-Backbone interact. energy: 0.179 local terms energy: -81.507079 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.117 (S_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: 449 Temperature: 0.900000 Total energy: -402.916248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.916248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.242877 (E_RNA) where: Base-Base interactions energy: -276.604 where: short stacking energy: -112.299 Base-Backbone interact. energy: 1.413 local terms energy: -128.052451 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -346.428977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.428977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.428977 (E_RNA) where: Base-Base interactions energy: -214.311 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.187 local terms energy: -131.930454 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -344.623380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.623380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.771434 (E_RNA) where: Base-Base interactions energy: -216.612 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.380 local terms energy: -127.779907 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -298.407450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.407450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.748501 (E_RNA) where: Base-Base interactions energy: -179.786 where: short stacking energy: -84.862 Base-Backbone interact. energy: -0.191 local terms energy: -118.771627 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -273.887818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.887818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.169202 (E_RNA) where: Base-Base interactions energy: -153.487 where: short stacking energy: -84.227 Base-Backbone interact. energy: -0.072 local terms energy: -120.610110 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -256.928238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.928238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.984062 (E_RNA) where: Base-Base interactions energy: -156.196 where: short stacking energy: -71.988 Base-Backbone interact. energy: -0.247 local terms energy: -100.540286 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.056 (S_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: 449 Temperature: 1.200000 Total energy: -261.923339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.923339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.031590 (E_RNA) where: Base-Base interactions energy: -154.631 where: short stacking energy: -80.520 Base-Backbone interact. energy: 2.866 local terms energy: -110.266957 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -229.453834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.453834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.612066 (E_RNA) where: Base-Base interactions energy: -129.319 where: short stacking energy: -68.669 Base-Backbone interact. energy: -0.720 local terms energy: -99.573348 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -226.607034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.607034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.881872 (E_RNA) where: Base-Base interactions energy: -132.647 where: short stacking energy: -61.165 Base-Backbone interact. energy: -0.839 local terms energy: -93.396031 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -214.764638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.764638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.791145 (E_RNA) where: Base-Base interactions energy: -129.330 where: short stacking energy: -47.602 Base-Backbone interact. energy: -0.581 local terms energy: -84.880508 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.027 (S_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: 450 Temperature: 0.900000 Total energy: -409.014496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.014496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.153475 (E_RNA) where: Base-Base interactions energy: -278.799 where: short stacking energy: -114.615 Base-Backbone interact. energy: 0.271 local terms energy: -130.625479 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -336.625637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.625637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.900744 (E_RNA) where: Base-Base interactions energy: -203.156 where: short stacking energy: -118.117 Base-Backbone interact. energy: -0.073 local terms energy: -133.671586 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.275 (S_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: 450 Temperature: 1.000000 Total energy: -323.483249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.483249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.719960 (E_RNA) where: Base-Base interactions energy: -195.859 where: short stacking energy: -97.925 Base-Backbone interact. energy: -0.184 local terms energy: -127.677051 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -282.561207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.561207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.912488 (E_RNA) where: Base-Base interactions energy: -166.363 where: short stacking energy: -84.129 Base-Backbone interact. energy: -0.046 local terms energy: -116.503773 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -265.484063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.484063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.572522 (E_RNA) where: Base-Base interactions energy: -159.427 where: short stacking energy: -83.909 Base-Backbone interact. energy: -0.278 local terms energy: -105.867306 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.088 (S_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: 450 Temperature: 1.150000 Total energy: -251.412259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.412259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.803337 (E_RNA) where: Base-Base interactions energy: -136.821 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.296 local terms energy: -114.686708 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -252.458573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.458573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.490414 (E_RNA) where: Base-Base interactions energy: -146.634 where: short stacking energy: -68.802 Base-Backbone interact. energy: 1.433 local terms energy: -107.289356 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -230.468353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.468353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.049499 (E_RNA) where: Base-Base interactions energy: -129.010 where: short stacking energy: -68.248 Base-Backbone interact. energy: 0.610 local terms energy: -102.649623 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -224.364669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.364669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.497098 (E_RNA) where: Base-Base interactions energy: -129.885 where: short stacking energy: -61.244 Base-Backbone interact. energy: -0.301 local terms energy: -96.311554 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -235.534112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.534112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.936143 (E_RNA) where: Base-Base interactions energy: -145.671 where: short stacking energy: -72.797 Base-Backbone interact. energy: 0.726 local terms energy: -90.990699 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.402 (S_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: 451 Temperature: 0.900000 Total energy: -410.641925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.641925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.369797 (E_RNA) where: Base-Base interactions energy: -279.016 where: short stacking energy: -112.934 Base-Backbone interact. energy: -0.811 local terms energy: -131.543121 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -336.336379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.336379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.561317 (E_RNA) where: Base-Base interactions energy: -206.969 where: short stacking energy: -93.861 Base-Backbone interact. energy: -1.182 local terms energy: -128.410661 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.225 (S_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: 451 Temperature: 1.000000 Total energy: -300.564897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.564897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.583052 (E_RNA) where: Base-Base interactions energy: -185.919 where: short stacking energy: -91.080 Base-Backbone interact. energy: -0.215 local terms energy: -114.448652 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -290.771100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.771100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.820750 (E_RNA) where: Base-Base interactions energy: -172.357 where: short stacking energy: -87.064 Base-Backbone interact. energy: -0.096 local terms energy: -118.367066 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -274.724602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.724602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.773885 (E_RNA) where: Base-Base interactions energy: -163.808 where: short stacking energy: -82.561 Base-Backbone interact. energy: -0.241 local terms energy: -110.724728 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.049 (S_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: 451 Temperature: 1.150000 Total energy: -254.073895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.073895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.438197 (E_RNA) where: Base-Base interactions energy: -143.966 where: short stacking energy: -67.995 Base-Backbone interact. energy: 0.920 local terms energy: -111.391890 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -255.023822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.023822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.798197 (E_RNA) where: Base-Base interactions energy: -152.674 where: short stacking energy: -78.763 Base-Backbone interact. energy: -0.373 local terms energy: -102.750895 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.774 (S_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: 451 Temperature: 1.250000 Total energy: -245.819077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.819077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.978365 (E_RNA) where: Base-Base interactions energy: -128.223 where: short stacking energy: -66.009 Base-Backbone interact. energy: -1.197 local terms energy: -116.559044 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -231.824705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.824705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.143033 (E_RNA) where: Base-Base interactions energy: -136.091 where: short stacking energy: -69.864 Base-Backbone interact. energy: 0.439 local terms energy: -96.491508 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -227.471340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.471340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.619376 (E_RNA) where: Base-Base interactions energy: -131.997 where: short stacking energy: -62.026 Base-Backbone interact. energy: -0.265 local terms energy: -95.357519 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.148 (S_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: 452 Temperature: 0.900000 Total energy: -406.933789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.933789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.262733 (E_RNA) where: Base-Base interactions energy: -285.891 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.672 local terms energy: -120.699703 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -345.080073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.080073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.262366 (E_RNA) where: Base-Base interactions energy: -224.643 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.311 local terms energy: -120.308846 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.182 (S_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: 452 Temperature: 1.000000 Total energy: -292.940884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.940884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.043722 (E_RNA) where: Base-Base interactions energy: -165.932 where: short stacking energy: -85.194 Base-Backbone interact. energy: -0.315 local terms energy: -126.796259 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -262.464918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.464918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.524395 (E_RNA) where: Base-Base interactions energy: -150.740 where: short stacking energy: -71.028 Base-Backbone interact. energy: -1.421 local terms energy: -110.362977 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -291.413334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.413334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.433554 (E_RNA) where: Base-Base interactions energy: -183.317 where: short stacking energy: -92.822 Base-Backbone interact. energy: -0.337 local terms energy: -107.780312 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.020 (S_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: -271.697793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.697793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.813632 (E_RNA) where: Base-Base interactions energy: -168.629 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.654 local terms energy: -102.530789 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -251.007443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.007443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.409112 (E_RNA) where: Base-Base interactions energy: -144.199 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.354 local terms energy: -106.856089 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.402 (S_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: 452 Temperature: 1.250000 Total energy: -239.513607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.513607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.607201 (E_RNA) where: Base-Base interactions energy: -142.874 where: short stacking energy: -67.961 Base-Backbone interact. energy: 1.277 local terms energy: -98.009702 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -232.666093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.666093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.754696 (E_RNA) where: Base-Base interactions energy: -125.568 where: short stacking energy: -62.682 Base-Backbone interact. energy: -0.201 local terms energy: -106.984874 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -218.780425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.780425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.272437 (E_RNA) where: Base-Base interactions energy: -134.051 where: short stacking energy: -66.023 Base-Backbone interact. energy: -0.702 local terms energy: -84.518824 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.492 (S_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: 453 Temperature: 0.900000 Total energy: -408.118690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.118690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.230010 (E_RNA) where: Base-Base interactions energy: -276.439 where: short stacking energy: -109.635 Base-Backbone interact. energy: 0.490 local terms energy: -132.280722 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -329.271910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.271910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.253712 (E_RNA) where: Base-Base interactions energy: -209.165 where: short stacking energy: -92.602 Base-Backbone interact. energy: -0.073 local terms energy: -121.015503 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.982 (S_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: 453 Temperature: 1.000000 Total energy: -295.260543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.260543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.357953 (E_RNA) where: Base-Base interactions energy: -177.621 where: short stacking energy: -101.113 Base-Backbone interact. energy: -0.116 local terms energy: -117.621111 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -268.746830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.746830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.834692 (E_RNA) where: Base-Base interactions energy: -160.752 where: short stacking energy: -76.624 Base-Backbone interact. energy: -0.774 local terms energy: -107.309141 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -265.808898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.808898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.947646 (E_RNA) where: Base-Base interactions energy: -148.549 where: short stacking energy: -76.883 Base-Backbone interact. energy: -0.869 local terms energy: -116.530050 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.139 (S_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: 453 Temperature: 1.150000 Total energy: -268.175491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.175491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.271555 (E_RNA) where: Base-Base interactions energy: -167.315 where: short stacking energy: -91.369 Base-Backbone interact. energy: 1.341 local terms energy: -102.297359 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.096 (S_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: 453 Temperature: 1.200000 Total energy: -258.924934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.924934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.990412 (E_RNA) where: Base-Base interactions energy: -154.889 where: short stacking energy: -71.828 Base-Backbone interact. energy: 0.098 local terms energy: -104.199971 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -225.231967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.231967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.408814 (E_RNA) where: Base-Base interactions energy: -141.649 where: short stacking energy: -58.117 Base-Backbone interact. energy: -0.506 local terms energy: -83.253778 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -228.631460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.631460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.719366 (E_RNA) where: Base-Base interactions energy: -131.220 where: short stacking energy: -54.107 Base-Backbone interact. energy: -0.106 local terms energy: -97.393750 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -223.220626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.220626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.688340 (E_RNA) where: Base-Base interactions energy: -121.841 where: short stacking energy: -49.194 Base-Backbone interact. energy: -0.434 local terms energy: -101.413344 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.468 (S_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: 454 Temperature: 0.900000 Total energy: -403.854689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.854689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.996540 (E_RNA) where: Base-Base interactions energy: -279.691 where: short stacking energy: -115.518 Base-Backbone interact. energy: -1.164 local terms energy: -123.141226 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -342.017867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.017867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.117190 (E_RNA) where: Base-Base interactions energy: -218.692 where: short stacking energy: -94.382 Base-Backbone interact. energy: -0.225 local terms energy: -123.199339 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.099 (S_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: 454 Temperature: 1.000000 Total energy: -313.917728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.917728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.057083 (E_RNA) where: Base-Base interactions energy: -186.556 where: short stacking energy: -97.436 Base-Backbone interact. energy: -0.406 local terms energy: -127.094439 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -279.082153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.082153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.151518 (E_RNA) where: Base-Base interactions energy: -151.809 where: short stacking energy: -70.411 Base-Backbone interact. energy: 1.348 local terms energy: -128.690815 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.069 (S_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: 454 Temperature: 1.100000 Total energy: -251.693891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.693891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.940750 (E_RNA) where: Base-Base interactions energy: -140.210 where: short stacking energy: -71.878 Base-Backbone interact. energy: -0.562 local terms energy: -111.169144 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -263.449439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.449439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.449439 (E_RNA) where: Base-Base interactions energy: -160.817 where: short stacking energy: -72.996 Base-Backbone interact. energy: -0.382 local terms energy: -102.250500 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -239.438236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.438236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.570059 (E_RNA) where: Base-Base interactions energy: -141.341 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.740 local terms energy: -97.488713 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.132 (S_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: 454 Temperature: 1.250000 Total energy: -248.272969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.272969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.583429 (E_RNA) where: Base-Base interactions energy: -139.489 where: short stacking energy: -69.815 Base-Backbone interact. energy: -0.138 local terms energy: -108.956913 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -222.061309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.061309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.744890 (E_RNA) where: Base-Base interactions energy: -118.278 where: short stacking energy: -64.707 Base-Backbone interact. energy: -0.008 local terms energy: -106.459101 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -222.251256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.251256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.620388 (E_RNA) where: Base-Base interactions energy: -132.612 where: short stacking energy: -65.715 Base-Backbone interact. energy: -0.461 local terms energy: -89.547725 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.369 (S_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: 455 Temperature: 0.900000 Total energy: -394.469945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.469945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.612653 (E_RNA) where: Base-Base interactions energy: -274.045 where: short stacking energy: -107.591 Base-Backbone interact. energy: 1.832 local terms energy: -122.399601 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -337.910677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.910677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.176099 (E_RNA) where: Base-Base interactions energy: -209.442 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.065 local terms energy: -128.669734 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.265 (S_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: 455 Temperature: 1.000000 Total energy: -301.879903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.879903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.017505 (E_RNA) where: Base-Base interactions energy: -178.976 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.131 local terms energy: -122.909584 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -273.783186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.783186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.834798 (E_RNA) where: Base-Base interactions energy: -157.791 where: short stacking energy: -84.593 Base-Backbone interact. energy: 0.242 local terms energy: -116.285653 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.052 (S_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: 455 Temperature: 1.100000 Total energy: -293.496412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.496412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.884301 (E_RNA) where: Base-Base interactions energy: -174.254 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.191 local terms energy: -119.439065 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -246.568057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.568057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.774464 (E_RNA) where: Base-Base interactions energy: -148.537 where: short stacking energy: -72.564 Base-Backbone interact. energy: -0.371 local terms energy: -97.866651 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.206 (S_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: 455 Temperature: 1.200000 Total energy: -272.048789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.048789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.726438 (E_RNA) where: Base-Base interactions energy: -159.136 where: short stacking energy: -81.858 Base-Backbone interact. energy: -0.258 local terms energy: -113.332160 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -252.203675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.203675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.375071 (E_RNA) where: Base-Base interactions energy: -149.822 where: short stacking energy: -68.947 Base-Backbone interact. energy: 0.301 local terms energy: -102.854078 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -220.011672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.011672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.817913 (E_RNA) where: Base-Base interactions energy: -131.536 where: short stacking energy: -60.333 Base-Backbone interact. energy: -1.112 local terms energy: -88.169974 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -229.949607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.949607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.075672 (E_RNA) where: Base-Base interactions energy: -151.046 where: short stacking energy: -66.109 Base-Backbone interact. energy: -0.179 local terms energy: -78.851249 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.126 (S_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: 456 Temperature: 0.900000 Total energy: -406.126131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.126131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.231361 (E_RNA) where: Base-Base interactions energy: -274.239 where: short stacking energy: -112.730 Base-Backbone interact. energy: 0.474 local terms energy: -132.466686 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -335.911030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.911030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.095010 (E_RNA) where: Base-Base interactions energy: -206.951 where: short stacking energy: -102.635 Base-Backbone interact. energy: -0.971 local terms energy: -128.173074 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.184 (S_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: 456 Temperature: 1.000000 Total energy: -313.842616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.842616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.257020 (E_RNA) where: Base-Base interactions energy: -180.700 where: short stacking energy: -106.029 Base-Backbone interact. energy: 0.436 local terms energy: -133.993166 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -283.431061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.431061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.729605 (E_RNA) where: Base-Base interactions energy: -175.483 where: short stacking energy: -85.377 Base-Backbone interact. energy: -0.215 local terms energy: -108.031849 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -254.045525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.045525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.189356 (E_RNA) where: Base-Base interactions energy: -142.839 where: short stacking energy: -70.583 Base-Backbone interact. energy: -0.551 local terms energy: -110.799267 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.144 (S_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: 456 Temperature: 1.150000 Total energy: -265.806366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.806366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.937330 (E_RNA) where: Base-Base interactions energy: -153.301 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.193 local terms energy: -112.442906 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.131 (S_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: 456 Temperature: 1.200000 Total energy: -258.285344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.285344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.292428 (E_RNA) where: Base-Base interactions energy: -157.843 where: short stacking energy: -75.127 Base-Backbone interact. energy: 1.197 local terms energy: -101.647029 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -251.916199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.916199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.058322 (E_RNA) where: Base-Base interactions energy: -156.956 where: short stacking energy: -76.150 Base-Backbone interact. energy: -0.788 local terms energy: -94.314446 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -220.486528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.486528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.829739 (E_RNA) where: Base-Base interactions energy: -136.452 where: short stacking energy: -58.621 Base-Backbone interact. energy: -0.825 local terms energy: -83.553099 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -215.718149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.718149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.175368 (E_RNA) where: Base-Base interactions energy: -127.029 where: short stacking energy: -60.710 Base-Backbone interact. energy: 1.992 local terms energy: -92.138858 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 1.457 (S_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: 457 Temperature: 0.900000 Total energy: -403.632461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.632461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.690371 (E_RNA) where: Base-Base interactions energy: -271.320 where: short stacking energy: -117.478 Base-Backbone interact. energy: -0.422 local terms energy: -131.948420 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -329.068380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.068380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.387298 (E_RNA) where: Base-Base interactions energy: -212.503 where: short stacking energy: -114.129 Base-Backbone interact. energy: 0.413 local terms energy: -117.297521 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.319 (S_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: 457 Temperature: 1.000000 Total energy: -331.687534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.687534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.264742 (E_RNA) where: Base-Base interactions energy: -201.333 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.362 local terms energy: -130.569582 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -272.540087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.540087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.683773 (E_RNA) where: Base-Base interactions energy: -163.693 where: short stacking energy: -86.127 Base-Backbone interact. energy: -0.299 local terms energy: -108.691828 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -290.776258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.776258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.930019 (E_RNA) where: Base-Base interactions energy: -179.318 where: short stacking energy: -77.531 Base-Backbone interact. energy: 0.040 local terms energy: -111.652815 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.154 (S_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: 457 Temperature: 1.150000 Total energy: -289.621182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.621182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.680323 (E_RNA) where: Base-Base interactions energy: -177.393 where: short stacking energy: -83.834 Base-Backbone interact. energy: -0.332 local terms energy: -111.955801 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -267.690293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.690293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.099260 (E_RNA) where: Base-Base interactions energy: -160.428 where: short stacking energy: -88.847 Base-Backbone interact. energy: -0.070 local terms energy: -107.601010 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -237.361250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.361250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.564493 (E_RNA) where: Base-Base interactions energy: -152.866 where: short stacking energy: -69.664 Base-Backbone interact. energy: -0.320 local terms energy: -84.379275 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -233.878999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.878999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.399156 (E_RNA) where: Base-Base interactions energy: -137.151 where: short stacking energy: -62.730 Base-Backbone interact. energy: -1.255 local terms energy: -95.992568 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -224.916713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.916713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.951418 (E_RNA) where: Base-Base interactions energy: -145.229 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.769 local terms energy: -78.953867 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.035 (S_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: 458 Temperature: 0.900000 Total energy: -385.116252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.116252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.264782 (E_RNA) where: Base-Base interactions energy: -256.095 where: short stacking energy: -112.229 Base-Backbone interact. energy: -0.904 local terms energy: -128.265561 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -326.756115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.756115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.110393 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -107.576 Base-Backbone interact. energy: 0.025 local terms energy: -131.232552 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.354 (S_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: -317.038961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.038961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.118617 (E_RNA) where: Base-Base interactions energy: -200.152 where: short stacking energy: -97.172 Base-Backbone interact. energy: -0.426 local terms energy: -116.539710 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -271.221647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.221647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.279712 (E_RNA) where: Base-Base interactions energy: -168.629 where: short stacking energy: -81.907 Base-Backbone interact. energy: 0.382 local terms energy: -103.032839 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -285.034025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.034025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.129333 (E_RNA) where: Base-Base interactions energy: -168.532 where: short stacking energy: -82.595 Base-Backbone interact. energy: -0.343 local terms energy: -116.254152 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -253.016159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.016159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.238818 (E_RNA) where: Base-Base interactions energy: -144.241 where: short stacking energy: -78.351 Base-Backbone interact. energy: -0.408 local terms energy: -108.590088 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -254.548074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.548074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.061813 (E_RNA) where: Base-Base interactions energy: -140.809 where: short stacking energy: -68.668 Base-Backbone interact. energy: -0.999 local terms energy: -113.254426 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.514 (S_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: 458 Temperature: 1.250000 Total energy: -254.412022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.412022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.578461 (E_RNA) where: Base-Base interactions energy: -152.236 where: short stacking energy: -61.316 Base-Backbone interact. energy: 2.071 local terms energy: -104.413229 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -230.302439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.302439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.494210 (E_RNA) where: Base-Base interactions energy: -135.711 where: short stacking energy: -61.615 Base-Backbone interact. energy: -0.276 local terms energy: -94.506739 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -231.897992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.897992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.082634 (E_RNA) where: Base-Base interactions energy: -129.491 where: short stacking energy: -65.955 Base-Backbone interact. energy: -0.646 local terms energy: -101.945270 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.185 (S_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: 459 Temperature: 0.900000 Total energy: -394.069350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.069350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.093812 (E_RNA) where: Base-Base interactions energy: -262.598 where: short stacking energy: -115.718 Base-Backbone interact. energy: 2.642 local terms energy: -134.138070 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -335.010133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.010133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.196148 (E_RNA) where: Base-Base interactions energy: -206.936 where: short stacking energy: -114.910 Base-Backbone interact. energy: -0.182 local terms energy: -128.077858 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.186 (S_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: 459 Temperature: 1.000000 Total energy: -322.556074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.556074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.556074 (E_RNA) where: Base-Base interactions energy: -200.136 where: short stacking energy: -92.987 Base-Backbone interact. energy: -1.218 local terms energy: -121.202871 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -276.786178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.786178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.199589 (E_RNA) where: Base-Base interactions energy: -160.199 where: short stacking energy: -79.317 Base-Backbone interact. energy: 1.443 local terms energy: -118.442903 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -261.041676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.041676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.494558 (E_RNA) where: Base-Base interactions energy: -151.458 where: short stacking energy: -78.286 Base-Backbone interact. energy: 0.015 local terms energy: -110.051483 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -258.966156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.966156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.097014 (E_RNA) where: Base-Base interactions energy: -157.437 where: short stacking energy: -82.840 Base-Backbone interact. energy: -1.036 local terms energy: -100.623641 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -272.303842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.303842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.544484 (E_RNA) where: Base-Base interactions energy: -155.150 where: short stacking energy: -84.002 Base-Backbone interact. energy: -0.849 local terms energy: -116.546123 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.241 (S_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: 459 Temperature: 1.250000 Total energy: -228.829344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.829344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.981515 (E_RNA) where: Base-Base interactions energy: -128.064 where: short stacking energy: -54.499 Base-Backbone interact. energy: 0.283 local terms energy: -101.200823 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -232.172764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.172764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.398410 (E_RNA) where: Base-Base interactions energy: -138.028 where: short stacking energy: -68.114 Base-Backbone interact. energy: -0.141 local terms energy: -94.229476 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -225.360345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.360345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.599415 (E_RNA) where: Base-Base interactions energy: -131.210 where: short stacking energy: -62.870 Base-Backbone interact. energy: -0.880 local terms energy: -93.509904 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.239 (S_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: 460 Temperature: 0.900000 Total energy: -401.589689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.589689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.882849 (E_RNA) where: Base-Base interactions energy: -273.954 where: short stacking energy: -107.245 Base-Backbone interact. energy: -1.023 local terms energy: -126.905606 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. 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: -338.042105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.042105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.074614 (E_RNA) where: Base-Base interactions energy: -214.363 where: short stacking energy: -110.556 Base-Backbone interact. energy: -0.094 local terms energy: -123.617372 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -280.807230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.807230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.825204 (E_RNA) where: Base-Base interactions energy: -157.653 where: short stacking energy: -86.134 Base-Backbone interact. energy: -0.202 local terms energy: -122.970211 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.018 (S_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: 460 Temperature: 1.050000 Total energy: -307.748520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.748520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.816384 (E_RNA) where: Base-Base interactions energy: -197.100 where: short stacking energy: -93.539 Base-Backbone interact. energy: -0.426 local terms energy: -110.290302 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -258.175509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.175509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.250824 (E_RNA) where: Base-Base interactions energy: -155.282 where: short stacking energy: -75.768 Base-Backbone interact. energy: -1.483 local terms energy: -101.485715 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -258.932984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.932984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.018276 (E_RNA) where: Base-Base interactions energy: -148.774 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.664 local terms energy: -109.580410 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.085 (S_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: 460 Temperature: 1.200000 Total energy: -245.019585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.019585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.311153 (E_RNA) where: Base-Base interactions energy: -156.467 where: short stacking energy: -66.975 Base-Backbone interact. energy: 0.964 local terms energy: -89.808591 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -243.371462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.371462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.556286 (E_RNA) where: Base-Base interactions energy: -133.689 where: short stacking energy: -66.270 Base-Backbone interact. energy: -2.090 local terms energy: -107.778046 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -233.762511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.762511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.912833 (E_RNA) where: Base-Base interactions energy: -141.901 where: short stacking energy: -57.250 Base-Backbone interact. energy: 0.211 local terms energy: -92.222856 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -221.322496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.322496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.506521 (E_RNA) where: Base-Base interactions energy: -129.742 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.589 local terms energy: -91.175572 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -12.355 Dist. restrs. and SS energy: 0.184 (S_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: 461 Temperature: 0.900000 Total energy: -391.321932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.321932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.557800 (E_RNA) where: Base-Base interactions energy: -259.119 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.782 local terms energy: -131.656392 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. 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: -328.706365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.706365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.711394 (E_RNA) where: Base-Base interactions energy: -196.996 where: short stacking energy: -103.729 Base-Backbone interact. energy: -0.289 local terms energy: -131.425783 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -292.945907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.945907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.054375 (E_RNA) where: Base-Base interactions energy: -168.808 where: short stacking energy: -90.805 Base-Backbone interact. energy: -0.881 local terms energy: -123.365368 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.108 (S_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: 461 Temperature: 1.050000 Total energy: -314.652435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.652435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.679510 (E_RNA) where: Base-Base interactions energy: -203.394 where: short stacking energy: -87.876 Base-Backbone interact. energy: -0.832 local terms energy: -110.453537 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -259.064972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.064972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.351173 (E_RNA) where: Base-Base interactions energy: -167.166 where: short stacking energy: -79.058 Base-Backbone interact. energy: -0.426 local terms energy: -91.758734 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.286 (S_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: -265.269743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.269743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.329243 (E_RNA) where: Base-Base interactions energy: -152.610 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.747 local terms energy: -111.972737 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -249.143074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.143074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.751715 (E_RNA) where: Base-Base interactions energy: -142.135 where: short stacking energy: -78.875 Base-Backbone interact. energy: -1.075 local terms energy: -106.542393 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.609 (S_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: 461 Temperature: 1.250000 Total energy: -234.941268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.941268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.979711 (E_RNA) where: Base-Base interactions energy: -131.204 where: short stacking energy: -62.171 Base-Backbone interact. energy: -0.646 local terms energy: -103.129800 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -216.848708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.848708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.597816 (E_RNA) where: Base-Base interactions energy: -137.791 where: short stacking energy: -66.228 Base-Backbone interact. energy: 0.031 local terms energy: -79.838125 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -221.760146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.760146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.266926 (E_RNA) where: Base-Base interactions energy: -132.528 where: short stacking energy: -61.807 Base-Backbone interact. energy: -0.294 local terms energy: -89.444100 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.507 (S_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: 462 Temperature: 0.900000 Total energy: -393.170747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.170747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.831773 (E_RNA) where: Base-Base interactions energy: -269.449 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.461 local terms energy: -123.921501 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -306.283704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.283704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.283704 (E_RNA) where: Base-Base interactions energy: -185.770 where: short stacking energy: -98.428 Base-Backbone interact. energy: -0.161 local terms energy: -120.352869 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -27.631 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: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -336.620037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.620037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.666317 (E_RNA) where: Base-Base interactions energy: -223.076 where: short stacking energy: -104.029 Base-Backbone interact. energy: 2.577 local terms energy: -116.167923 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -281.039731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.039731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.068310 (E_RNA) where: Base-Base interactions energy: -166.310 where: short stacking energy: -82.400 Base-Backbone interact. energy: -0.183 local terms energy: -114.576024 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.029 (S_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: 462 Temperature: 1.100000 Total energy: -263.229663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.229663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.229663 (E_RNA) where: Base-Base interactions energy: -167.752 where: short stacking energy: -80.445 Base-Backbone interact. energy: -0.470 local terms energy: -95.008147 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -269.993729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.993729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.227609 (E_RNA) where: Base-Base interactions energy: -166.334 where: short stacking energy: -82.203 Base-Backbone interact. energy: -0.591 local terms energy: -103.303017 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -242.985241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.985241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.170032 (E_RNA) where: Base-Base interactions energy: -145.827 where: short stacking energy: -73.529 Base-Backbone interact. energy: 0.619 local terms energy: -97.962319 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. 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: -240.511720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.511720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.925310 (E_RNA) where: Base-Base interactions energy: -139.347 where: short stacking energy: -62.568 Base-Backbone interact. energy: -0.727 local terms energy: -100.851399 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -227.764042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.764042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.210489 (E_RNA) where: Base-Base interactions energy: -132.724 where: short stacking energy: -66.750 Base-Backbone interact. energy: 0.433 local terms energy: -95.919082 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. 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: -223.622279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.622279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.635795 (E_RNA) where: Base-Base interactions energy: -145.207 where: short stacking energy: -62.518 Base-Backbone interact. energy: 1.746 local terms energy: -80.174310 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.014 (S_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: 463 Temperature: 0.900000 Total energy: -398.818429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.818429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.055422 (E_RNA) where: Base-Base interactions energy: -266.910 where: short stacking energy: -115.808 Base-Backbone interact. energy: -0.334 local terms energy: -131.811696 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. 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: -347.444959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.444959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.577011 (E_RNA) where: Base-Base interactions energy: -218.819 where: short stacking energy: -103.211 Base-Backbone interact. energy: -0.878 local terms energy: -127.880712 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.132 (S_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: 463 Temperature: 1.000000 Total energy: -288.864713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.864713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.929477 (E_RNA) where: Base-Base interactions energy: -166.082 where: short stacking energy: -85.184 Base-Backbone interact. energy: -0.045 local terms energy: -122.803110 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -287.265979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.265979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.320068 (E_RNA) where: Base-Base interactions energy: -178.066 where: short stacking energy: -79.416 Base-Backbone interact. energy: 0.388 local terms energy: -109.642984 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.054 (S_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: 463 Temperature: 1.100000 Total energy: -264.568085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.568085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.994829 (E_RNA) where: Base-Base interactions energy: -161.489 where: short stacking energy: -80.951 Base-Backbone interact. energy: -0.580 local terms energy: -102.925279 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -272.985066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.985066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.392868 (E_RNA) where: Base-Base interactions energy: -162.388 where: short stacking energy: -92.031 Base-Backbone interact. energy: -0.114 local terms energy: -110.891298 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -232.867504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.867504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.965465 (E_RNA) where: Base-Base interactions energy: -133.742 where: short stacking energy: -59.839 Base-Backbone interact. energy: -0.121 local terms energy: -99.103266 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -234.465939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.465939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.827177 (E_RNA) where: Base-Base interactions energy: -145.894 where: short stacking energy: -67.390 Base-Backbone interact. energy: -0.208 local terms energy: -88.724756 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -16.171 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -232.608131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.608131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.711748 (E_RNA) where: Base-Base interactions energy: -141.503 where: short stacking energy: -73.632 Base-Backbone interact. energy: -0.189 local terms energy: -91.019622 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. 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: -212.996661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.996661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.476863 (E_RNA) where: Base-Base interactions energy: -125.089 where: short stacking energy: -61.399 Base-Backbone interact. energy: 0.003 local terms energy: -88.390561 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 0.480 (S_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: 464 Temperature: 0.900000 Total energy: -400.548620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.548620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.027862 (E_RNA) where: Base-Base interactions energy: -265.193 where: short stacking energy: -114.630 Base-Backbone interact. energy: -0.677 local terms energy: -135.158628 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. 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: -348.949163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.949163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.954991 (E_RNA) where: Base-Base interactions energy: -231.377 where: short stacking energy: -100.106 Base-Backbone interact. energy: -0.444 local terms energy: -117.134013 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: -301.665401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.665401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.870245 (E_RNA) where: Base-Base interactions energy: -187.489 where: short stacking energy: -94.448 Base-Backbone interact. energy: -0.284 local terms energy: -114.098030 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.205 (S_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: 464 Temperature: 1.050000 Total energy: -281.942254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.942254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.196769 (E_RNA) where: Base-Base interactions energy: -168.284 where: short stacking energy: -88.048 Base-Backbone interact. energy: -0.021 local terms energy: -113.892028 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. 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: -274.319358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.319358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.434391 (E_RNA) where: Base-Base interactions energy: -157.168 where: short stacking energy: -83.649 Base-Backbone interact. energy: -0.219 local terms energy: -117.047272 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.115 (S_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: 464 Temperature: 1.150000 Total energy: -246.626063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.626063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.626063 (E_RNA) where: Base-Base interactions energy: -151.878 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.451 local terms energy: -94.296950 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -243.108032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.108032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.210260 (E_RNA) where: Base-Base interactions energy: -144.836 where: short stacking energy: -71.532 Base-Backbone interact. energy: -0.319 local terms energy: -98.055138 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -238.802071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.802071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.927756 (E_RNA) where: Base-Base interactions energy: -138.106 where: short stacking energy: -60.463 Base-Backbone interact. energy: -0.204 local terms energy: -100.617687 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -234.033030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.033030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.207875 (E_RNA) where: Base-Base interactions energy: -131.995 where: short stacking energy: -63.311 Base-Backbone interact. energy: -0.603 local terms energy: -103.610252 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. 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: -218.515829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.515829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.561476 (E_RNA) where: Base-Base interactions energy: -123.787 where: short stacking energy: -45.651 Base-Backbone interact. energy: -0.295 local terms energy: -94.479299 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/apt6-1ed4f44d_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -389.715057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.715057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.886476 (E_RNA) where: Base-Base interactions energy: -266.589 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.116 local terms energy: -123.180801 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. 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: -366.403180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.403180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.610926 (E_RNA) where: Base-Base interactions energy: -243.783 where: short stacking energy: -104.856 Base-Backbone interact. energy: -0.378 local terms energy: -122.450195 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. 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: -315.960136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.960136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.960136 (E_RNA) where: Base-Base interactions energy: -194.090 where: short stacking energy: -95.733 Base-Backbone interact. energy: -0.862 local terms energy: -121.007978 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -260.240875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.240875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.289461 (E_RNA) where: Base-Base interactions energy: -153.654 where: short stacking energy: -82.736 Base-Backbone interact. energy: -0.149 local terms energy: -106.486319 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -253.023692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.023692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.214438 (E_RNA) where: Base-Base interactions energy: -148.775 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.210 local terms energy: -104.229181 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.191 (S_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: -248.290479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.290479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.485391 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -68.626 Base-Backbone interact. energy: 0.393 local terms energy: -107.480767 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -257.248576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.248576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.725122 (E_RNA) where: Base-Base interactions energy: -150.610 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.546 local terms energy: -106.568621 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -244.473398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.473398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.492597 (E_RNA) where: Base-Base interactions energy: -143.079 where: short stacking energy: -78.214 Base-Backbone interact. energy: 0.634 local terms energy: -102.047808 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -227.429540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.429540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.429540 (E_RNA) where: Base-Base interactions energy: -132.626 where: short stacking energy: -66.451 Base-Backbone interact. energy: -1.151 local terms energy: -93.652281 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -14.293 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: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -231.132536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.132536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.052084 (E_RNA) where: Base-Base interactions energy: -136.289 where: short stacking energy: -60.795 Base-Backbone interact. energy: -0.113 local terms energy: -95.649643 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)