SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-b8b9d1e3/inputs/seq.fa: 1 curr_seq: _GGCGCGGCACCGUCCGCGGAACAAACGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCGGCACCGUCCGCGGAACAAACGG 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. 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: 0.964286 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. 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: 1.028571 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_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: 1.092857 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. 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: 1.157143 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_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: 1.221429 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. 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: 1.285714 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. 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: 1.350000 Total energy: 164.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 164.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426613 (E_RNA) where: Base-Base interactions energy: -1.398 where: short stacking energy: -1.398 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 269.776 (S_DIST_RNA) chem. 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: -50.071826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.497626 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.827 local terms energy: -69.562716 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 92.426 (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: 2 Temperature: 0.964286 Total energy: -85.345659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.345659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.249406 (E_RNA) where: Base-Base interactions energy: -65.106 where: short stacking energy: -42.366 Base-Backbone interact. energy: -0.314 local terms energy: -78.829207 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 58.904 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -112.676502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.676502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.924737 (E_RNA) where: Base-Base interactions energy: -76.029 where: short stacking energy: -40.248 Base-Backbone interact. energy: 0.169 local terms energy: -67.064538 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 30.248 (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: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -41.572273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.572273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.311399 (E_RNA) where: Base-Base interactions energy: -54.396 where: short stacking energy: -47.042 Base-Backbone interact. energy: -0.226 local terms energy: -71.690311 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 84.739 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -36.194575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.194575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.969168 (E_RNA) where: Base-Base interactions energy: -42.272 where: short stacking energy: -28.839 Base-Backbone interact. energy: 0.663 local terms energy: -66.359634 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 71.775 (S_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: 1.221429 Total energy: -36.914075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.914075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.690990 (E_RNA) where: Base-Base interactions energy: -26.167 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.104 local terms energy: -71.419455 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 60.777 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -21.544610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.190801 (E_RNA) where: Base-Base interactions energy: -19.734 where: short stacking energy: -18.909 Base-Backbone interact. energy: -0.344 local terms energy: -59.112841 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: 6.197 Dist. restrs. and SS energy: 57.646 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -64.985590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.352094 (E_RNA) where: Base-Base interactions energy: -42.496 where: short stacking energy: -20.432 Base-Backbone interact. energy: -1.343 local terms energy: -42.512972 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -8.699 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: 1.738 Dist. restrs. and SS energy: 21.367 (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: 3 Temperature: 0.900000 Total energy: -136.216920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.216920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.478901 (E_RNA) where: Base-Base interactions energy: -94.805 where: short stacking energy: -44.344 Base-Backbone interact. energy: -0.600 local terms energy: -59.073859 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 18.262 (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: 3 Temperature: 0.964286 Total energy: -200.834359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.834359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.468951 (E_RNA) where: Base-Base interactions energy: -134.324 where: short stacking energy: -48.206 Base-Backbone interact. energy: -0.709 local terms energy: -75.435384 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 9.635 (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: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -141.542446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.542446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.567434 (E_RNA) where: Base-Base interactions energy: -93.048 where: short stacking energy: -36.929 Base-Backbone interact. energy: 0.815 local terms energy: -73.334207 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 24.025 (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: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -94.714070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.099069 (E_RNA) where: Base-Base interactions energy: -73.255 where: short stacking energy: -40.666 Base-Backbone interact. energy: 0.934 local terms energy: -63.777793 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 41.385 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -115.967284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.967284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.065240 (E_RNA) where: Base-Base interactions energy: -88.127 where: short stacking energy: -38.696 Base-Backbone interact. energy: 0.316 local terms energy: -62.254841 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: 1.289 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 34.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -79.856659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.856659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.760237 (E_RNA) where: Base-Base interactions energy: -48.291 where: short stacking energy: -16.280 Base-Backbone interact. energy: -0.427 local terms energy: -55.042289 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: 3.082 Dist. restrs. and SS energy: 23.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -96.873573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.873573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.856970 (E_RNA) where: Base-Base interactions energy: -59.186 where: short stacking energy: -32.886 Base-Backbone interact. energy: -0.179 local terms energy: -55.492244 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 17.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -114.011447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.011447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.386860 (E_RNA) where: Base-Base interactions energy: -62.356 where: short stacking energy: -26.639 Base-Backbone interact. energy: -0.227 local terms energy: -68.803445 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 17.375 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -241.712738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.712738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.167338 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.909 local terms energy: -82.199438 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -5.071 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -176.949885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.949885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.379256 (E_RNA) where: Base-Base interactions energy: -120.356 where: short stacking energy: -55.026 Base-Backbone interact. energy: 0.563 local terms energy: -63.586114 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -217.054453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.054453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.927086 (E_RNA) where: Base-Base interactions energy: -150.708 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.501 local terms energy: -73.718683 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -108.341510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.341510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.863200 (E_RNA) where: Base-Base interactions energy: -92.624 where: short stacking energy: -23.482 Base-Backbone interact. energy: -1.380 local terms energy: -46.859331 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 32.522 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -150.531173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.531173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.525835 (E_RNA) where: Base-Base interactions energy: -110.066 where: short stacking energy: -37.899 Base-Backbone interact. energy: 0.044 local terms energy: -57.503447 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -7.945 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 16.995 (S_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: 4 Temperature: 1.221429 Total energy: -108.841719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.841719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.104685 (E_RNA) where: Base-Base interactions energy: -58.992 where: short stacking energy: -25.991 Base-Backbone interact. energy: 2.037 local terms energy: -62.150390 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 10.263 (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: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -103.238784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.397194 (E_RNA) where: Base-Base interactions energy: -63.121 where: short stacking energy: -17.482 Base-Backbone interact. energy: -0.270 local terms energy: -53.005761 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: 3.949 Dist. restrs. and SS energy: 13.158 (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: 7 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -103.838831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.838831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.131308 (E_RNA) where: Base-Base interactions energy: -65.385 where: short stacking energy: -29.986 Base-Backbone interact. energy: -0.596 local terms energy: -54.149762 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: 1.836 Dist. restrs. and SS energy: 16.292 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -242.576636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.576636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.591657 (E_RNA) where: Base-Base interactions energy: -167.706 where: short stacking energy: -55.905 Base-Backbone interact. energy: -0.176 local terms energy: -75.708994 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -8.613 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -216.275354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.275354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.863015 (E_RNA) where: Base-Base interactions energy: -155.955 where: short stacking energy: -67.688 Base-Backbone interact. energy: -0.506 local terms energy: -68.401802 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -173.797507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.797507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.030435 (E_RNA) where: Base-Base interactions energy: -111.387 where: short stacking energy: -47.844 Base-Backbone interact. energy: 0.036 local terms energy: -68.678635 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 6.233 (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: 5 Temperature: 1.092857 Total energy: -189.147904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.147904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.377499 (E_RNA) where: Base-Base interactions energy: -125.126 where: short stacking energy: -51.918 Base-Backbone interact. energy: -1.060 local terms energy: -78.191149 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 15.230 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -108.705972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.705972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.591556 (E_RNA) where: Base-Base interactions energy: -81.010 where: short stacking energy: -40.242 Base-Backbone interact. energy: -0.536 local terms energy: -58.045765 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 30.886 (S_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: 5 Temperature: 1.221429 Total energy: -163.507268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.507268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.864477 (E_RNA) where: Base-Base interactions energy: -106.547 where: short stacking energy: -40.315 Base-Backbone interact. energy: -1.198 local terms energy: -69.119368 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 13.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -93.331682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.331682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.077120 (E_RNA) where: Base-Base interactions energy: -57.060 where: short stacking energy: -34.643 Base-Backbone interact. energy: -0.144 local terms energy: -52.873526 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 16.745 (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: 7 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -121.614817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.614817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.926154 (E_RNA) where: Base-Base interactions energy: -76.140 where: short stacking energy: -36.840 Base-Backbone interact. energy: 0.137 local terms energy: -58.923103 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -6.334 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 13.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -250.860283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.860283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.773302 (E_RNA) where: Base-Base interactions energy: -167.542 where: short stacking energy: -57.296 Base-Backbone interact. energy: -0.764 local terms energy: -83.467092 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -11.450 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -234.617688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.617688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.032488 (E_RNA) where: Base-Base interactions energy: -157.853 where: short stacking energy: -71.735 Base-Backbone interact. energy: 0.316 local terms energy: -86.494921 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 9.415 (S_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: 1.028571 Total energy: -219.864328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.864328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.882885 (E_RNA) where: Base-Base interactions energy: -151.446 where: short stacking energy: -66.564 Base-Backbone interact. energy: -0.249 local terms energy: -79.188152 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 11.019 (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: 1 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -166.337004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.337004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.578962 (E_RNA) where: Base-Base interactions energy: -116.312 where: short stacking energy: -44.200 Base-Backbone interact. energy: -1.057 local terms energy: -60.210012 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 11.242 (S_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: 6 Temperature: 1.157143 Total energy: -185.303986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.303986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.090257 (E_RNA) where: Base-Base interactions energy: -115.074 where: short stacking energy: -50.828 Base-Backbone interact. energy: 1.057 local terms energy: -79.073869 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -114.091605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.091605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.960064 (E_RNA) where: Base-Base interactions energy: -81.552 where: short stacking energy: -36.837 Base-Backbone interact. energy: 0.664 local terms energy: -50.071901 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 16.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -147.807018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.807018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.385743 (E_RNA) where: Base-Base interactions energy: -96.506 where: short stacking energy: -38.598 Base-Backbone interact. energy: -0.372 local terms energy: -55.507817 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -98.624545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.624545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.123273 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -27.292 Base-Backbone interact. energy: 0.292 local terms energy: -50.575958 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: 2.712 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -249.264147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.264147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.691843 (E_RNA) where: Base-Base interactions energy: -174.710 where: short stacking energy: -63.473 Base-Backbone interact. energy: 3.249 local terms energy: -79.231382 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -239.778905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.778905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.154402 (E_RNA) where: Base-Base interactions energy: -158.816 where: short stacking energy: -76.092 Base-Backbone interact. energy: -0.802 local terms energy: -89.536517 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 9.375 (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: 2 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -233.186220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.186220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.954192 (E_RNA) where: Base-Base interactions energy: -163.736 where: short stacking energy: -65.432 Base-Backbone interact. energy: -0.325 local terms energy: -77.892852 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 8.768 (S_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: 7 Temperature: 1.092857 Total energy: -202.261379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.261379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.666409 (E_RNA) where: Base-Base interactions energy: -136.830 where: short stacking energy: -60.091 Base-Backbone interact. energy: -0.255 local terms energy: -80.581225 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 15.405 (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: 1 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -170.318828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.318828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.925340 (E_RNA) where: Base-Base interactions energy: -116.986 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.594 local terms energy: -62.345372 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -181.861629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.861629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.670564 (E_RNA) where: Base-Base interactions energy: -133.843 where: short stacking energy: -53.253 Base-Backbone interact. energy: 1.438 local terms energy: -53.265046 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -10.444 flat angles P-C4'-P energy: 2.531 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 3.809 (S_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: 1.285714 Total energy: -112.546884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.546884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.631903 (E_RNA) where: Base-Base interactions energy: -56.537 where: short stacking energy: -22.918 Base-Backbone interact. energy: -0.141 local terms energy: -63.953857 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: 3.035 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -97.235810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.235810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.817748 (E_RNA) where: Base-Base interactions energy: -65.691 where: short stacking energy: -27.986 Base-Backbone interact. energy: -1.160 local terms energy: -39.966334 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: 2.041 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -251.819454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.819454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.913537 (E_RNA) where: Base-Base interactions energy: -171.743 where: short stacking energy: -63.584 Base-Backbone interact. energy: 0.610 local terms energy: -81.781133 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -253.206221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.206221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.192010 (E_RNA) where: Base-Base interactions energy: -178.834 where: short stacking energy: -72.868 Base-Backbone interact. energy: -0.165 local terms energy: -83.192743 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -238.122839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.122839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.548525 (E_RNA) where: Base-Base interactions energy: -159.544 where: short stacking energy: -56.325 Base-Backbone interact. energy: -1.349 local terms energy: -83.655847 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 6.426 (S_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: 8 Temperature: 1.092857 Total energy: -207.254918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.254918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.727760 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -58.124 Base-Backbone interact. energy: -0.386 local terms energy: -76.368039 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 7.473 (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: 7 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -186.456512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.456512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.648141 (E_RNA) where: Base-Base interactions energy: -130.941 where: short stacking energy: -57.146 Base-Backbone interact. energy: -0.207 local terms energy: -56.500085 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -152.131640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.131640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.800314 (E_RNA) where: Base-Base interactions energy: -96.630 where: short stacking energy: -34.437 Base-Backbone interact. energy: -1.208 local terms energy: -60.962383 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -8.632 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -109.223417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.223417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.087536 (E_RNA) where: Base-Base interactions energy: -55.264 where: short stacking energy: -18.845 Base-Backbone interact. energy: -0.312 local terms energy: -60.511335 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: 0.528 Dist. restrs. and SS energy: 6.864 (S_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: 8 Temperature: 1.350000 Total energy: -102.771460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.771460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.512366 (E_RNA) where: Base-Base interactions energy: -66.790 where: short stacking energy: -15.482 Base-Backbone interact. energy: -0.360 local terms energy: -41.362861 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -5.778 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: 7.156 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -253.371717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.371717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.073859 (E_RNA) where: Base-Base interactions energy: -172.774 where: short stacking energy: -70.783 Base-Backbone interact. energy: -1.222 local terms energy: -81.077926 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -9.750 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -273.859876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.859876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.064231 (E_RNA) where: Base-Base interactions energy: -194.608 where: short stacking energy: -86.530 Base-Backbone interact. energy: 2.342 local terms energy: -88.798599 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 7.204 (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: 2 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -269.429496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.429496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.388157 (E_RNA) where: Base-Base interactions energy: -180.231 where: short stacking energy: -79.078 Base-Backbone interact. energy: -0.793 local terms energy: -92.364126 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -210.598256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.598256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.745679 (E_RNA) where: Base-Base interactions energy: -142.859 where: short stacking energy: -61.601 Base-Backbone interact. energy: -0.689 local terms energy: -69.197708 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -0.266 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -214.567015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.567015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.490552 (E_RNA) where: Base-Base interactions energy: -143.027 where: short stacking energy: -59.613 Base-Backbone interact. energy: -1.205 local terms energy: -73.258364 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -11.449 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -134.659927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.659927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.619409 (E_RNA) where: Base-Base interactions energy: -79.793 where: short stacking energy: -25.151 Base-Backbone interact. energy: 0.249 local terms energy: -60.075517 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -152.109637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.109637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.749998 (E_RNA) where: Base-Base interactions energy: -97.131 where: short stacking energy: -44.593 Base-Backbone interact. energy: -0.872 local terms energy: -62.747018 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 8.640 (S_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: 9 Temperature: 1.350000 Total energy: -135.684939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.684939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.137061 (E_RNA) where: Base-Base interactions energy: -105.268 where: short stacking energy: -34.156 Base-Backbone interact. energy: -0.310 local terms energy: -33.558949 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -0.900 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -273.645714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.645714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.825190 (E_RNA) where: Base-Base interactions energy: -188.447 where: short stacking energy: -87.952 Base-Backbone interact. energy: 0.590 local terms energy: -91.967773 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 6.179 (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: 3 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -251.296602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.296602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.060212 (E_RNA) where: Base-Base interactions energy: -173.801 where: short stacking energy: -71.054 Base-Backbone interact. energy: -1.060 local terms energy: -77.198881 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -275.517404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.517404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.975481 (E_RNA) where: Base-Base interactions energy: -195.832 where: short stacking energy: -85.653 Base-Backbone interact. energy: -0.700 local terms energy: -82.443885 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -218.226446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.226446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.592598 (E_RNA) where: Base-Base interactions energy: -151.055 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.895 local terms energy: -67.641933 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 1.366 (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: 6 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -214.614895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.614895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.087272 (E_RNA) where: Base-Base interactions energy: -158.243 where: short stacking energy: -55.552 Base-Backbone interact. energy: 0.529 local terms energy: -60.372741 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -124.400640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.400640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.203119 (E_RNA) where: Base-Base interactions energy: -72.308 where: short stacking energy: -12.792 Base-Backbone interact. energy: -0.775 local terms energy: -56.120196 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: 7.612 Dist. restrs. and SS energy: 4.802 (S_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: 1.285714 Total energy: -171.516458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.516458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.794089 (E_RNA) where: Base-Base interactions energy: -104.627 where: short stacking energy: -55.942 Base-Backbone interact. energy: -0.551 local terms energy: -70.615499 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 4.278 (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: 1 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -159.424610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.424610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.918463 (E_RNA) where: Base-Base interactions energy: -105.058 where: short stacking energy: -42.368 Base-Backbone interact. energy: -1.974 local terms energy: -57.886519 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -266.508803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.508803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.095874 (E_RNA) where: Base-Base interactions energy: -189.866 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.651 local terms energy: -82.578698 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -277.102360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.102360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.300168 (E_RNA) where: Base-Base interactions energy: -192.720 where: short stacking energy: -85.862 Base-Backbone interact. energy: -1.543 local terms energy: -86.037353 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 3.198 (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: 3 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -257.599431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.599431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.977734 (E_RNA) where: Base-Base interactions energy: -174.330 where: short stacking energy: -70.587 Base-Backbone interact. energy: -1.351 local terms energy: -83.297065 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 1.378 (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: 6 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -233.249115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.249115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.336729 (E_RNA) where: Base-Base interactions energy: -159.553 where: short stacking energy: -57.974 Base-Backbone interact. energy: 0.172 local terms energy: -77.956079 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 4.088 (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: 7 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -193.989318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.989318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.461255 (E_RNA) where: Base-Base interactions energy: -126.400 where: short stacking energy: -62.658 Base-Backbone interact. energy: -1.421 local terms energy: -70.639596 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -159.414005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.096032 (E_RNA) where: Base-Base interactions energy: -115.442 where: short stacking energy: -40.875 Base-Backbone interact. energy: -1.334 local terms energy: -51.320037 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -108.932469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.932469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.516337 (E_RNA) where: Base-Base interactions energy: -65.816 where: short stacking energy: -27.646 Base-Backbone interact. energy: -0.358 local terms energy: -56.342321 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: 1.311 Dist. restrs. and SS energy: 13.584 (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: 1 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -156.305728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.305728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.841377 (E_RNA) where: Base-Base interactions energy: -113.500 where: short stacking energy: -40.760 Base-Backbone interact. energy: -0.690 local terms energy: -47.651685 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -3.114 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -279.896638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.896638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.116319 (E_RNA) where: Base-Base interactions energy: -191.333 where: short stacking energy: -79.645 Base-Backbone interact. energy: 0.052 local terms energy: -91.835635 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -244.441920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.441920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.382996 (E_RNA) where: Base-Base interactions energy: -171.476 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.818 local terms energy: -78.088309 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 5.941 (S_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: 12 Temperature: 1.028571 Total energy: -249.268067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.268067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.292049 (E_RNA) where: Base-Base interactions energy: -178.913 where: short stacking energy: -61.537 Base-Backbone interact. energy: -0.017 local terms energy: -70.361509 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -8.553 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: 12 Temperature: 1.092857 Total energy: -226.885335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.885335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.926765 (E_RNA) where: Base-Base interactions energy: -159.685 where: short stacking energy: -62.593 Base-Backbone interact. energy: -0.230 local terms energy: -69.011481 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 2.041 (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: 7 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -193.829823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.829823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.056977 (E_RNA) where: Base-Base interactions energy: -132.720 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.787 local terms energy: -65.549698 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -165.453978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.453978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.349048 (E_RNA) where: Base-Base interactions energy: -113.446 where: short stacking energy: -44.799 Base-Backbone interact. energy: -0.932 local terms energy: -58.971497 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 7.895 (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: 1 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -145.515333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.515333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.933127 (E_RNA) where: Base-Base interactions energy: -101.237 where: short stacking energy: -34.920 Base-Backbone interact. energy: -0.805 local terms energy: -52.891200 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -125.591194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.591194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.745242 (E_RNA) where: Base-Base interactions energy: -73.342 where: short stacking energy: -39.463 Base-Backbone interact. energy: 0.070 local terms energy: -58.473732 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -10.024 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 6.154 (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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -283.755433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.755433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.410148 (E_RNA) where: Base-Base interactions energy: -195.465 where: short stacking energy: -80.864 Base-Backbone interact. energy: -1.680 local terms energy: -90.265303 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 3.655 (S_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: 13 Temperature: 0.964286 Total energy: -249.247509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.247509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.422748 (E_RNA) where: Base-Base interactions energy: -173.601 where: short stacking energy: -64.550 Base-Backbone interact. energy: -0.949 local terms energy: -74.872654 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -7.797 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: 13 Temperature: 1.028571 Total energy: -252.034926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.034926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.011961 (E_RNA) where: Base-Base interactions energy: -167.193 where: short stacking energy: -71.629 Base-Backbone interact. energy: -0.297 local terms energy: -89.521880 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -227.869369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.869369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.127023 (E_RNA) where: Base-Base interactions energy: -152.829 where: short stacking energy: -53.396 Base-Backbone interact. energy: -0.258 local terms energy: -76.039999 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -187.858873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.858873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.000616 (E_RNA) where: Base-Base interactions energy: -133.937 where: short stacking energy: -45.226 Base-Backbone interact. energy: -0.527 local terms energy: -56.535692 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 3.142 (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: 5 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -171.889084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.889084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.442309 (E_RNA) where: Base-Base interactions energy: -123.681 where: short stacking energy: -45.608 Base-Backbone interact. energy: -0.611 local terms energy: -53.150584 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -168.990710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.990710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.560599 (E_RNA) where: Base-Base interactions energy: -110.382 where: short stacking energy: -46.638 Base-Backbone interact. energy: -0.379 local terms energy: -63.799602 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -137.220183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.220183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.201382 (E_RNA) where: Base-Base interactions energy: -87.439 where: short stacking energy: -52.032 Base-Backbone interact. energy: -0.069 local terms energy: -54.693050 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -10.513 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -291.168020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.168020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.927777 (E_RNA) where: Base-Base interactions energy: -202.845 where: short stacking energy: -84.604 Base-Backbone interact. energy: -1.204 local terms energy: -89.878336 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 2.760 (S_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: 14 Temperature: 0.964286 Total energy: -236.417707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.417707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.431515 (E_RNA) where: Base-Base interactions energy: -162.311 where: short stacking energy: -57.593 Base-Backbone interact. energy: -0.672 local terms energy: -73.448307 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -9.308 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: 3 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -209.123971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.123971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.093360 (E_RNA) where: Base-Base interactions energy: -151.398 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.616 local terms energy: -68.079201 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 10.969 (S_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: 14 Temperature: 1.092857 Total energy: -244.742808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.742808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.661931 (E_RNA) where: Base-Base interactions energy: -168.497 where: short stacking energy: -73.867 Base-Backbone interact. energy: -0.417 local terms energy: -82.747546 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -198.157214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.157214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.663021 (E_RNA) where: Base-Base interactions energy: -138.128 where: short stacking energy: -54.057 Base-Backbone interact. energy: -0.108 local terms energy: -62.427395 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -193.598148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.598148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.169128 (E_RNA) where: Base-Base interactions energy: -142.870 where: short stacking energy: -51.262 Base-Backbone interact. energy: -0.953 local terms energy: -52.345941 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -6.872 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -162.679993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.679993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.655611 (E_RNA) where: Base-Base interactions energy: -110.702 where: short stacking energy: -41.316 Base-Backbone interact. energy: -0.380 local terms energy: -56.573719 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -9.802 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -102.907982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.907982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.860609 (E_RNA) where: Base-Base interactions energy: -49.944 where: short stacking energy: -23.601 Base-Backbone interact. energy: 0.919 local terms energy: -61.836018 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: 2.352 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -283.174820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.174820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.420953 (E_RNA) where: Base-Base interactions energy: -194.476 where: short stacking energy: -82.193 Base-Backbone interact. energy: 0.963 local terms energy: -91.907577 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 2.246 (S_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: 15 Temperature: 0.964286 Total energy: -245.825026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.825026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.990166 (E_RNA) where: Base-Base interactions energy: -171.663 where: short stacking energy: -65.971 Base-Backbone interact. energy: -0.312 local terms energy: -74.015263 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -5.831 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: 3 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -215.251381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.251381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.762853 (E_RNA) where: Base-Base interactions energy: -150.951 where: short stacking energy: -56.731 Base-Backbone interact. energy: -0.965 local terms energy: -66.846868 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 3.511 (S_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: 1.092857 Total energy: -254.056007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.056007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.322656 (E_RNA) where: Base-Base interactions energy: -176.509 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.388 local terms energy: -81.425714 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 4.267 (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: 7 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -205.083036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.083036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.082893 (E_RNA) where: Base-Base interactions energy: -141.718 where: short stacking energy: -45.202 Base-Backbone interact. energy: -0.774 local terms energy: -65.590796 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -183.600978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.600978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.809260 (E_RNA) where: Base-Base interactions energy: -130.873 where: short stacking energy: -52.084 Base-Backbone interact. energy: -1.332 local terms energy: -57.604599 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: 6.208 (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: 1 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -157.355578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.355578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.602050 (E_RNA) where: Base-Base interactions energy: -94.719 where: short stacking energy: -41.467 Base-Backbone interact. energy: -0.198 local terms energy: -70.685302 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -92.657782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.657782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.239305 (E_RNA) where: Base-Base interactions energy: -48.297 where: short stacking energy: -25.406 Base-Backbone interact. energy: -0.929 local terms energy: -53.013483 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: 6.370 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -294.972510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.972510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.921232 (E_RNA) where: Base-Base interactions energy: -208.355 where: short stacking energy: -92.585 Base-Backbone interact. energy: -1.177 local terms energy: -87.390031 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 1.949 (S_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: 16 Temperature: 0.964286 Total energy: -243.771079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.771079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.969457 (E_RNA) where: Base-Base interactions energy: -162.353 where: short stacking energy: -53.717 Base-Backbone interact. energy: -0.769 local terms energy: -80.846929 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -7.482 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: 4 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -252.434639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.434639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.508106 (E_RNA) where: Base-Base interactions energy: -168.915 where: short stacking energy: -69.870 Base-Backbone interact. energy: -0.481 local terms energy: -86.112019 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 3.073 (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: 16 Temperature: 1.092857 Total energy: -226.625275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.625275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.147696 (E_RNA) where: Base-Base interactions energy: -165.672 where: short stacking energy: -66.471 Base-Backbone interact. energy: 0.022 local terms energy: -62.497293 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 1.522 (S_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: 1.157143 Total energy: -188.301035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.301035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.281602 (E_RNA) where: Base-Base interactions energy: -129.493 where: short stacking energy: -49.410 Base-Backbone interact. energy: 0.473 local terms energy: -63.261950 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -199.907620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.907620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.686478 (E_RNA) where: Base-Base interactions energy: -130.118 where: short stacking energy: -56.927 Base-Backbone interact. energy: -1.046 local terms energy: -71.522843 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -130.272385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.272385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.947443 (E_RNA) where: Base-Base interactions energy: -79.497 where: short stacking energy: -35.862 Base-Backbone interact. energy: 1.442 local terms energy: -61.892818 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -138.590833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.590833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.904166 (E_RNA) where: Base-Base interactions energy: -92.283 where: short stacking energy: -42.603 Base-Backbone interact. energy: 0.728 local terms energy: -51.348413 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -2.449 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -287.169883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.169883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.134311 (E_RNA) where: Base-Base interactions energy: -198.980 where: short stacking energy: -86.038 Base-Backbone interact. energy: -0.169 local terms energy: -90.985551 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -248.905576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.905576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.369490 (E_RNA) where: Base-Base interactions energy: -176.750 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.519 local terms energy: -74.100541 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 2.464 (S_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: 17 Temperature: 1.028571 Total energy: -240.728578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.728578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.741945 (E_RNA) where: Base-Base interactions energy: -174.664 where: short stacking energy: -61.855 Base-Backbone interact. energy: -0.904 local terms energy: -65.173404 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -7.261 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: 3 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -210.453822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.453822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.087191 (E_RNA) where: Base-Base interactions energy: -151.939 where: short stacking energy: -63.536 Base-Backbone interact. energy: 0.475 local terms energy: -61.622802 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 2.633 (S_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: 1.157143 Total energy: -193.780440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.780440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.714341 (E_RNA) where: Base-Base interactions energy: -128.096 where: short stacking energy: -51.162 Base-Backbone interact. energy: -0.022 local terms energy: -68.596609 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -180.657367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.657367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.238030 (E_RNA) where: Base-Base interactions energy: -114.818 where: short stacking energy: -46.319 Base-Backbone interact. energy: -1.285 local terms energy: -71.134664 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -175.356077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.356077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.427795 (E_RNA) where: Base-Base interactions energy: -119.666 where: short stacking energy: -47.414 Base-Backbone interact. energy: -0.420 local terms energy: -59.342075 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 4.072 (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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -132.940772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.940772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.520313 (E_RNA) where: Base-Base interactions energy: -88.458 where: short stacking energy: -30.616 Base-Backbone interact. energy: 1.549 local terms energy: -48.611593 where: bonds (distance) C4'-P energy: -8.479 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -299.582024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.582024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.523646 (E_RNA) where: Base-Base interactions energy: -206.901 where: short stacking energy: -90.432 Base-Backbone interact. energy: -1.508 local terms energy: -94.114481 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -260.213455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.213455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.605531 (E_RNA) where: Base-Base interactions energy: -191.174 where: short stacking energy: -86.158 Base-Backbone interact. energy: 2.068 local terms energy: -76.499144 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 5.392 (S_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: 18 Temperature: 1.028571 Total energy: -248.641371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.641371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.648898 (E_RNA) where: Base-Base interactions energy: -178.528 where: short stacking energy: -63.877 Base-Backbone interact. energy: -1.398 local terms energy: -68.722535 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -7.397 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: 3 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -210.551140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.551140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.881099 (E_RNA) where: Base-Base interactions energy: -141.060 where: short stacking energy: -48.350 Base-Backbone interact. energy: -1.519 local terms energy: -73.302619 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -198.581171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.581171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.333553 (E_RNA) where: Base-Base interactions energy: -135.224 where: short stacking energy: -47.906 Base-Backbone interact. energy: -1.549 local terms energy: -65.560426 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -191.389713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.389713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.077909 (E_RNA) where: Base-Base interactions energy: -133.255 where: short stacking energy: -47.675 Base-Backbone interact. energy: 1.213 local terms energy: -64.035762 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -157.331582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.331582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.364324 (E_RNA) where: Base-Base interactions energy: -108.968 where: short stacking energy: -33.456 Base-Backbone interact. energy: -0.664 local terms energy: -49.733018 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -2.717 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 2.033 (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: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -133.525464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.525464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.417306 (E_RNA) where: Base-Base interactions energy: -83.652 where: short stacking energy: -37.008 Base-Backbone interact. energy: 5.851 local terms energy: -59.616543 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -2.543 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -291.701821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.701821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.758460 (E_RNA) where: Base-Base interactions energy: -194.624 where: short stacking energy: -91.069 Base-Backbone interact. energy: -0.970 local terms energy: -100.164623 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 4.057 (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: 6 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -255.070256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.070256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.104634 (E_RNA) where: Base-Base interactions energy: -195.057 where: short stacking energy: -73.837 Base-Backbone interact. energy: -0.029 local terms energy: -60.018526 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -6.964 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -13.119 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: 19 Temperature: 1.028571 Total energy: -244.944724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.944724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.022314 (E_RNA) where: Base-Base interactions energy: -171.522 where: short stacking energy: -69.608 Base-Backbone interact. energy: 0.450 local terms energy: -79.950462 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -217.282314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.282314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.556255 (E_RNA) where: Base-Base interactions energy: -138.531 where: short stacking energy: -49.438 Base-Backbone interact. energy: -0.576 local terms energy: -79.449663 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 1.274 (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: 7 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -203.543126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.543126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.587925 (E_RNA) where: Base-Base interactions energy: -146.521 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.216 local terms energy: -60.850785 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -189.328100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.328100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.183746 (E_RNA) where: Base-Base interactions energy: -140.091 where: short stacking energy: -53.269 Base-Backbone interact. energy: -0.531 local terms energy: -52.561897 where: bonds (distance) C4'-P energy: -8.771 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 3.856 (S_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: 19 Temperature: 1.285714 Total energy: -188.630526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.630526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.348352 (E_RNA) where: Base-Base interactions energy: -139.601 where: short stacking energy: -55.118 Base-Backbone interact. energy: -0.511 local terms energy: -54.236648 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -119.069068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.069068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.488379 (E_RNA) where: Base-Base interactions energy: -82.334 where: short stacking energy: -23.680 Base-Backbone interact. energy: 1.110 local terms energy: -40.264540 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -5.193 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: 5.008 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -281.750671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.750671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.465206 (E_RNA) where: Base-Base interactions energy: -187.546 where: short stacking energy: -89.517 Base-Backbone interact. energy: -0.084 local terms energy: -97.835376 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 3.715 (S_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: 20 Temperature: 0.964286 Total energy: -269.010509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.010509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.294125 (E_RNA) where: Base-Base interactions energy: -194.642 where: short stacking energy: -78.181 Base-Backbone interact. energy: -0.854 local terms energy: -73.798218 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -13.889 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: 4 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -237.947051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.947051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.030134 (E_RNA) where: Base-Base interactions energy: -166.532 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.432 local terms energy: -76.066163 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 5.083 (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: 3 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -210.873237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.873237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.643563 (E_RNA) where: Base-Base interactions energy: -148.721 where: short stacking energy: -54.480 Base-Backbone interact. energy: -0.567 local terms energy: -65.355738 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 3.770 (S_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: 20 Temperature: 1.157143 Total energy: -217.557986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.557986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.087456 (E_RNA) where: Base-Base interactions energy: -156.095 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.262 local terms energy: -65.730153 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -196.159672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.159672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.663904 (E_RNA) where: Base-Base interactions energy: -139.899 where: short stacking energy: -48.087 Base-Backbone interact. energy: -0.544 local terms energy: -58.220926 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 2.504 (S_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: 20 Temperature: 1.285714 Total energy: -209.686911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.686911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.339039 (E_RNA) where: Base-Base interactions energy: -146.134 where: short stacking energy: -57.428 Base-Backbone interact. energy: -0.911 local terms energy: -66.293761 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -3.218 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -155.649506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.649506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.576734 (E_RNA) where: Base-Base interactions energy: -112.712 where: short stacking energy: -39.347 Base-Backbone interact. energy: -0.632 local terms energy: -49.233065 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -3.261 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -293.281691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.281691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.117571 (E_RNA) where: Base-Base interactions energy: -200.023 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.113 local terms energy: -94.981572 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 1.836 (S_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: 21 Temperature: 0.964286 Total energy: -270.792843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.792843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.893301 (E_RNA) where: Base-Base interactions energy: -194.551 where: short stacking energy: -75.950 Base-Backbone interact. energy: 0.518 local terms energy: -76.859696 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -12.731 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: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -243.561079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.561079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.754918 (E_RNA) where: Base-Base interactions energy: -174.053 where: short stacking energy: -60.002 Base-Backbone interact. energy: -0.264 local terms energy: -77.437805 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 8.194 (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: 7 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -217.331913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.331913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.301564 (E_RNA) where: Base-Base interactions energy: -166.215 where: short stacking energy: -59.887 Base-Backbone interact. energy: -1.375 local terms energy: -56.711694 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -7.947 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -222.907165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.907165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.709315 (E_RNA) where: Base-Base interactions energy: -142.949 where: short stacking energy: -68.284 Base-Backbone interact. energy: -0.451 local terms energy: -82.308536 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -222.086312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.086312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.311384 (E_RNA) where: Base-Base interactions energy: -163.425 where: short stacking energy: -55.638 Base-Backbone interact. energy: -1.109 local terms energy: -57.776915 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -9.180 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -12.840 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: 8 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -191.061165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.061165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.785854 (E_RNA) where: Base-Base interactions energy: -135.166 where: short stacking energy: -52.399 Base-Backbone interact. energy: -0.813 local terms energy: -58.806593 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -168.576900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.576900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.374566 (E_RNA) where: Base-Base interactions energy: -112.166 where: short stacking energy: -40.976 Base-Backbone interact. energy: -1.225 local terms energy: -60.983264 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -0.318 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -276.211614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.211614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.382447 (E_RNA) where: Base-Base interactions energy: -200.764 where: short stacking energy: -71.749 Base-Backbone interact. energy: 1.035 local terms energy: -76.653911 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -10.366 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: 2 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -283.564045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.564045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.283994 (E_RNA) where: Base-Base interactions energy: -195.491 where: short stacking energy: -93.621 Base-Backbone interact. energy: 1.017 local terms energy: -90.809884 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 1.720 (S_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: 22 Temperature: 1.028571 Total energy: -241.190914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.190914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.047286 (E_RNA) where: Base-Base interactions energy: -174.310 where: short stacking energy: -69.961 Base-Backbone interact. energy: 0.129 local terms energy: -71.865704 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -9.270 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -13.632 Dist. restrs. and SS energy: 4.856 (S_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: 22 Temperature: 1.092857 Total energy: -207.577199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.577199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.959708 (E_RNA) where: Base-Base interactions energy: -147.716 where: short stacking energy: -65.619 Base-Backbone interact. energy: -0.804 local terms energy: -68.439313 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -221.687965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.687965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.849297 (E_RNA) where: Base-Base interactions energy: -150.126 where: short stacking energy: -67.370 Base-Backbone interact. energy: -1.438 local terms energy: -71.284748 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 1.161 (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: 5 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -221.273499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.273499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.426185 (E_RNA) where: Base-Base interactions energy: -150.919 where: short stacking energy: -42.305 Base-Backbone interact. energy: -0.902 local terms energy: -69.605838 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -9.528 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: 22 Temperature: 1.285714 Total energy: -189.479342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.479342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.525960 (E_RNA) where: Base-Base interactions energy: -137.589 where: short stacking energy: -58.429 Base-Backbone interact. energy: 2.368 local terms energy: -64.304719 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: 10.047 (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: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -165.872624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.872624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.132424 (E_RNA) where: Base-Base interactions energy: -121.638 where: short stacking energy: -31.765 Base-Backbone interact. energy: -0.826 local terms energy: -44.668004 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -3.508 tors. eta vs tors. theta energy: 0.933 Dist. restrs. and SS energy: 1.260 (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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -272.096562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.096562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.101443 (E_RNA) where: Base-Base interactions energy: -197.431 where: short stacking energy: -74.560 Base-Backbone interact. energy: 0.699 local terms energy: -75.369229 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -13.522 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: 23 Temperature: 0.964286 Total energy: -282.480473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.480473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.173547 (E_RNA) where: Base-Base interactions energy: -200.129 where: short stacking energy: -90.340 Base-Backbone interact. energy: -0.321 local terms energy: -83.724091 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 1.693 (S_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: 23 Temperature: 1.028571 Total energy: -251.935835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.935835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.196012 (E_RNA) where: Base-Base interactions energy: -176.796 where: short stacking energy: -71.403 Base-Backbone interact. energy: -0.342 local terms energy: -76.057970 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -239.749779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.749779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.307399 (E_RNA) where: Base-Base interactions energy: -159.949 where: short stacking energy: -69.013 Base-Backbone interact. energy: 1.529 local terms energy: -83.887358 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 2.558 (S_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: 23 Temperature: 1.157143 Total energy: -213.637712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.637712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.218601 (E_RNA) where: Base-Base interactions energy: -146.906 where: short stacking energy: -52.434 Base-Backbone interact. energy: -0.522 local terms energy: -68.790435 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -227.704811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.704811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.061992 (E_RNA) where: Base-Base interactions energy: -156.319 where: short stacking energy: -60.934 Base-Backbone interact. energy: -0.601 local terms energy: -73.141235 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -170.844412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.844412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.357349 (E_RNA) where: Base-Base interactions energy: -114.777 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.675 local terms energy: -59.905731 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: 0.863 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -186.051720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.051720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.380569 (E_RNA) where: Base-Base interactions energy: -133.517 where: short stacking energy: -44.186 Base-Backbone interact. energy: -0.667 local terms energy: -52.195939 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -1.035 tors. eta vs tors. theta energy: -2.394 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -294.161200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.161200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.824476 (E_RNA) where: Base-Base interactions energy: -206.405 where: short stacking energy: -96.782 Base-Backbone interact. energy: -0.202 local terms energy: -89.216846 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 1.663 (S_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: 24 Temperature: 0.964286 Total energy: -279.571364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.571364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.759317 (E_RNA) where: Base-Base interactions energy: -204.621 where: short stacking energy: -85.558 Base-Backbone interact. energy: -0.308 local terms energy: -74.829866 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -17.214 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -237.818910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.818910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.961297 (E_RNA) where: Base-Base interactions energy: -152.429 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.899 local terms energy: -86.633400 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 2.142 (S_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: 24 Temperature: 1.092857 Total energy: -241.701021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.701021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.072592 (E_RNA) where: Base-Base interactions energy: -168.444 where: short stacking energy: -70.136 Base-Backbone interact. energy: -0.086 local terms energy: -74.542777 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 1.372 (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: 5 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -249.438547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.438547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.433429 (E_RNA) where: Base-Base interactions energy: -177.020 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.617 local terms energy: -73.796777 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -219.236578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.236578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.251856 (E_RNA) where: Base-Base interactions energy: -151.607 where: short stacking energy: -62.906 Base-Backbone interact. energy: 0.034 local terms energy: -69.678809 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 2.015 (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: 1 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -195.509536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.509536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.730430 (E_RNA) where: Base-Base interactions energy: -142.192 where: short stacking energy: -48.227 Base-Backbone interact. energy: -1.375 local terms energy: -54.164180 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -2.597 Dist. restrs. and SS energy: 2.221 (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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -182.303423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.303423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.231096 (E_RNA) where: Base-Base interactions energy: -122.465 where: short stacking energy: -47.832 Base-Backbone interact. energy: 0.887 local terms energy: -66.653217 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -300.416792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.416792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.498214 (E_RNA) where: Base-Base interactions energy: -211.732 where: short stacking energy: -92.488 Base-Backbone interact. energy: -0.235 local terms energy: -90.531002 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 2.081 (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: 6 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -286.464869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.464869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.627178 (E_RNA) where: Base-Base interactions energy: -205.651 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.825 local terms energy: -80.151198 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -13.879 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: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -248.580335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.580335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.459979 (E_RNA) where: Base-Base interactions energy: -173.533 where: short stacking energy: -74.394 Base-Backbone interact. energy: 1.890 local terms energy: -79.816493 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 2.880 (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: 4 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -243.902598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.902598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.774696 (E_RNA) where: Base-Base interactions energy: -174.400 where: short stacking energy: -55.945 Base-Backbone interact. energy: -0.416 local terms energy: -69.959037 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -10.153 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: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -257.096092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.096092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.767733 (E_RNA) where: Base-Base interactions energy: -171.241 where: short stacking energy: -66.848 Base-Backbone interact. energy: -0.279 local terms energy: -89.248001 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -204.809952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.809952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.489629 (E_RNA) where: Base-Base interactions energy: -141.751 where: short stacking energy: -55.128 Base-Backbone interact. energy: -0.729 local terms energy: -63.009623 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: 0.171 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -252.955856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.955856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.278052 (E_RNA) where: Base-Base interactions energy: -183.020 where: short stacking energy: -73.172 Base-Backbone interact. energy: -0.946 local terms energy: -70.312339 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -11.162 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -187.390180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.390180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.090914 (E_RNA) where: Base-Base interactions energy: -126.301 where: short stacking energy: -44.676 Base-Backbone interact. energy: 0.959 local terms energy: -65.748804 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -294.028775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.028775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.073846 (E_RNA) where: Base-Base interactions energy: -215.884 where: short stacking energy: -77.013 Base-Backbone interact. energy: -0.464 local terms energy: -77.726343 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -9.787 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -308.461528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.461528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.639193 (E_RNA) where: Base-Base interactions energy: -210.913 where: short stacking energy: -97.649 Base-Backbone interact. energy: -0.297 local terms energy: -98.429205 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 1.178 (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: 3 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -254.024235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.024235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.833741 (E_RNA) where: Base-Base interactions energy: -176.933 where: short stacking energy: -65.538 Base-Backbone interact. energy: -0.697 local terms energy: -77.203639 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -9.981 Dist. restrs. and SS energy: 0.810 (S_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: 26 Temperature: 1.092857 Total energy: -252.119908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.119908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.482441 (E_RNA) where: Base-Base interactions energy: -179.255 where: short stacking energy: -62.932 Base-Backbone interact. energy: -0.586 local terms energy: -72.641882 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -11.402 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -272.645066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.645066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.081799 (E_RNA) where: Base-Base interactions energy: -197.829 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.306 local terms energy: -76.946285 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -199.286275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.286275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.578435 (E_RNA) where: Base-Base interactions energy: -140.178 where: short stacking energy: -55.328 Base-Backbone interact. energy: -0.307 local terms energy: -60.094055 where: bonds (distance) C4'-P energy: -9.124 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 1.292 (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: 7 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -237.533522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.533522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.583470 (E_RNA) where: Base-Base interactions energy: -163.352 where: short stacking energy: -59.230 Base-Backbone interact. energy: -0.647 local terms energy: -74.584900 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -194.895300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.895300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.659176 (E_RNA) where: Base-Base interactions energy: -137.009 where: short stacking energy: -47.809 Base-Backbone interact. energy: 0.252 local terms energy: -61.902576 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -300.164975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.164975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.221164 (E_RNA) where: Base-Base interactions energy: -215.214 where: short stacking energy: -74.555 Base-Backbone interact. energy: -0.588 local terms energy: -84.418822 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -10.519 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: 2 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -314.572584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.572584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.159980 (E_RNA) where: Base-Base interactions energy: -216.123 where: short stacking energy: -98.205 Base-Backbone interact. energy: -0.249 local terms energy: -98.787960 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -260.724058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.724058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.909198 (E_RNA) where: Base-Base interactions energy: -187.488 where: short stacking energy: -64.693 Base-Backbone interact. energy: -0.287 local terms energy: -74.133742 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 1.185 (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: 27 Temperature: 1.092857 Total energy: -291.023244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.023244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.246396 (E_RNA) where: Base-Base interactions energy: -219.756 where: short stacking energy: -79.596 Base-Backbone interact. energy: 1.445 local terms energy: -72.934856 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -21.215 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: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -237.029035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.029035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.292142 (E_RNA) where: Base-Base interactions energy: -168.802 where: short stacking energy: -66.228 Base-Backbone interact. energy: -0.590 local terms energy: -68.899262 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 1.263 (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: 7 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -244.976258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.976258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.534597 (E_RNA) where: Base-Base interactions energy: -178.846 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.508 local terms energy: -66.180806 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -194.044036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.044036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.449309 (E_RNA) where: Base-Base interactions energy: -135.397 where: short stacking energy: -44.824 Base-Backbone interact. energy: -0.323 local terms energy: -58.729248 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -9.945 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -2.091 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: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -197.731660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.731660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.253825 (E_RNA) where: Base-Base interactions energy: -141.096 where: short stacking energy: -53.802 Base-Backbone interact. energy: -1.856 local terms energy: -57.302367 where: bonds (distance) C4'-P energy: -8.145 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -304.993238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.993238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.129235 (E_RNA) where: Base-Base interactions energy: -221.155 where: short stacking energy: -78.174 Base-Backbone interact. energy: -0.112 local terms energy: -83.861820 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -11.412 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: 2 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -298.831780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.831780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.849701 (E_RNA) where: Base-Base interactions energy: -204.049 where: short stacking energy: -92.617 Base-Backbone interact. energy: -1.746 local terms energy: -94.055573 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -299.320274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.320274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.339707 (E_RNA) where: Base-Base interactions energy: -214.016 where: short stacking energy: -79.254 Base-Backbone interact. energy: -0.567 local terms energy: -84.756919 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -19.541 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: 28 Temperature: 1.092857 Total energy: -248.186216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.186216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.952091 (E_RNA) where: Base-Base interactions energy: -182.712 where: short stacking energy: -64.687 Base-Backbone interact. energy: 0.034 local terms energy: -66.274132 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -6.837 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -246.641864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.641864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.119752 (E_RNA) where: Base-Base interactions energy: -183.232 where: short stacking energy: -59.997 Base-Backbone interact. energy: -0.201 local terms energy: -63.687267 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -9.612 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: 4 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -233.619418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.619418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.581256 (E_RNA) where: Base-Base interactions energy: -162.981 where: short stacking energy: -62.428 Base-Backbone interact. energy: -0.373 local terms energy: -72.227738 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -200.636205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.636205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.525196 (E_RNA) where: Base-Base interactions energy: -145.551 where: short stacking energy: -58.151 Base-Backbone interact. energy: -1.129 local terms energy: -57.844338 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -209.941770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.941770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.068313 (E_RNA) where: Base-Base interactions energy: -153.376 where: short stacking energy: -54.577 Base-Backbone interact. energy: -0.209 local terms energy: -56.482916 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -6.143 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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -295.502776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.502776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.701054 (E_RNA) where: Base-Base interactions energy: -213.317 where: short stacking energy: -69.064 Base-Backbone interact. energy: 1.041 local terms energy: -83.424688 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -13.646 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -317.078211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.078211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.093341 (E_RNA) where: Base-Base interactions energy: -227.212 where: short stacking energy: -81.341 Base-Backbone interact. energy: 1.810 local terms energy: -91.691544 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -20.330 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: 29 Temperature: 1.028571 Total energy: -305.290036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.290036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.359563 (E_RNA) where: Base-Base interactions energy: -207.546 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.379 local terms energy: -98.434979 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 1.070 (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: 7 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -260.227019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.227019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.952435 (E_RNA) where: Base-Base interactions energy: -182.498 where: short stacking energy: -71.716 Base-Backbone interact. energy: -0.484 local terms energy: -78.970951 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -244.967765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.967765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.008005 (E_RNA) where: Base-Base interactions energy: -174.554 where: short stacking energy: -58.711 Base-Backbone interact. energy: -0.299 local terms energy: -71.154608 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 1.040 (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: 4 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -231.926285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.926285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.355965 (E_RNA) where: Base-Base interactions energy: -159.481 where: short stacking energy: -63.319 Base-Backbone interact. energy: 0.000 local terms energy: -74.875639 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -226.636078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.636078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.089932 (E_RNA) where: Base-Base interactions energy: -167.523 where: short stacking energy: -66.920 Base-Backbone interact. energy: 0.032 local terms energy: -59.599434 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -1.812 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -199.788177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.788177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.889028 (E_RNA) where: Base-Base interactions energy: -143.641 where: short stacking energy: -54.603 Base-Backbone interact. energy: -0.153 local terms energy: -57.095215 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 1.101 (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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -308.615081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.615081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.621692 (E_RNA) where: Base-Base interactions energy: -229.064 where: short stacking energy: -80.772 Base-Backbone interact. energy: 0.738 local terms energy: -80.295668 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -13.484 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: 5 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -323.287479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.287479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.474238 (E_RNA) where: Base-Base interactions energy: -237.636 where: short stacking energy: -91.034 Base-Backbone interact. energy: -0.152 local terms energy: -85.686273 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -20.367 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -301.000170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.000170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.096210 (E_RNA) where: Base-Base interactions energy: -212.788 where: short stacking energy: -89.064 Base-Backbone interact. energy: -0.169 local terms energy: -89.139749 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 1.096 (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: 7 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -259.502137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.502137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.635785 (E_RNA) where: Base-Base interactions energy: -190.625 where: short stacking energy: -70.778 Base-Backbone interact. energy: 0.494 local terms energy: -69.504988 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -14.257 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -242.275865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.275865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.010346 (E_RNA) where: Base-Base interactions energy: -175.340 where: short stacking energy: -58.379 Base-Backbone interact. energy: -0.544 local terms energy: -67.126461 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -10.098 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: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -257.455234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.455234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.395497 (E_RNA) where: Base-Base interactions energy: -179.513 where: short stacking energy: -72.396 Base-Backbone interact. energy: 0.029 local terms energy: -80.911588 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -230.255111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.255111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.528092 (E_RNA) where: Base-Base interactions energy: -168.132 where: short stacking energy: -61.536 Base-Backbone interact. energy: 0.486 local terms energy: -62.881470 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -2.210 tors. eta vs tors. theta energy: -12.357 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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -221.637578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.637578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.018407 (E_RNA) where: Base-Base interactions energy: -161.434 where: short stacking energy: -57.596 Base-Backbone interact. energy: -0.221 local terms energy: -60.363708 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -5.940 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -9.839 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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -300.404226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.404226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.406998 (E_RNA) where: Base-Base interactions energy: -223.556 where: short stacking energy: -72.481 Base-Backbone interact. energy: -2.399 local terms energy: -74.452163 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -13.706 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: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -314.139353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.139353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.372086 (E_RNA) where: Base-Base interactions energy: -220.880 where: short stacking energy: -80.327 Base-Backbone interact. energy: -0.191 local terms energy: -93.301652 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -19.266 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -279.442013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.442013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.517747 (E_RNA) where: Base-Base interactions energy: -191.453 where: short stacking energy: -90.920 Base-Backbone interact. energy: -0.070 local terms energy: -89.994882 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -252.681222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.681222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.753424 (E_RNA) where: Base-Base interactions energy: -190.518 where: short stacking energy: -67.549 Base-Backbone interact. energy: -0.171 local terms energy: -62.064305 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -14.178 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -259.162965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.162965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.894861 (E_RNA) where: Base-Base interactions energy: -191.305 where: short stacking energy: -74.979 Base-Backbone interact. energy: -0.783 local terms energy: -67.806745 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -16.493 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: 4 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -247.915522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.915522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.446834 (E_RNA) where: Base-Base interactions energy: -178.490 where: short stacking energy: -60.574 Base-Backbone interact. energy: -0.612 local terms energy: -71.344852 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -236.847998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.847998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.369604 (E_RNA) where: Base-Base interactions energy: -164.703 where: short stacking energy: -62.922 Base-Backbone interact. energy: 0.279 local terms energy: -72.945093 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -220.414402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.414402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.604641 (E_RNA) where: Base-Base interactions energy: -150.818 where: short stacking energy: -56.522 Base-Backbone interact. energy: -0.842 local terms energy: -68.944695 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -9.433 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -320.896585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.896585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.920760 (E_RNA) where: Base-Base interactions energy: -226.122 where: short stacking energy: -89.227 Base-Backbone interact. energy: -0.127 local terms energy: -94.671662 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -23.807 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: 6 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -297.595593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.595593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.638282 (E_RNA) where: Base-Base interactions energy: -217.589 where: short stacking energy: -83.294 Base-Backbone interact. energy: -0.616 local terms energy: -79.433681 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -11.222 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: 2 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -299.212599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.212599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.281192 (E_RNA) where: Base-Base interactions energy: -204.496 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.509 local terms energy: -95.276613 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 1.069 (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: 32 Temperature: 1.092857 Total energy: -266.377224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.377224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.439381 (E_RNA) where: Base-Base interactions energy: -180.667 where: short stacking energy: -69.081 Base-Backbone interact. energy: 0.937 local terms energy: -86.709022 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -18.376 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: 7 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -254.868448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.868448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.187656 (E_RNA) where: Base-Base interactions energy: -183.548 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.229 local terms energy: -71.409680 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -13.152 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: 4 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -232.097384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.097384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.292810 (E_RNA) where: Base-Base interactions energy: -169.653 where: short stacking energy: -62.540 Base-Backbone interact. energy: 3.136 local terms energy: -66.775258 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 1.195 (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: 1 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -223.594954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.594954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.837108 (E_RNA) where: Base-Base interactions energy: -153.395 where: short stacking energy: -58.829 Base-Backbone interact. energy: 4.192 local terms energy: -74.634097 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -12.511 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: 32 Temperature: 1.350000 Total energy: -214.994470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.994470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.828553 (E_RNA) where: Base-Base interactions energy: -146.159 where: short stacking energy: -56.820 Base-Backbone interact. energy: -0.387 local terms energy: -73.282334 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 4.834 (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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -321.166725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.166725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.365889 (E_RNA) where: Base-Base interactions energy: -235.581 where: short stacking energy: -92.790 Base-Backbone interact. energy: -0.563 local terms energy: -85.222099 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -20.791 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: 2 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -307.078392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.078392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.591083 (E_RNA) where: Base-Base interactions energy: -209.534 where: short stacking energy: -90.028 Base-Backbone interact. energy: 0.664 local terms energy: -98.721685 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -28.102 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: 6 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -271.727034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.727034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.908856 (E_RNA) where: Base-Base interactions energy: -208.157 where: short stacking energy: -66.857 Base-Backbone interact. energy: -1.019 local terms energy: -62.733022 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -10.319 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: 3 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -247.129502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.129502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.193014 (E_RNA) where: Base-Base interactions energy: -182.811 where: short stacking energy: -68.577 Base-Backbone interact. energy: -0.016 local terms energy: -64.365136 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -0.397 tors. eta vs tors. theta energy: -15.085 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: 7 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -242.676835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.676835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.734113 (E_RNA) where: Base-Base interactions energy: -174.440 where: short stacking energy: -55.276 Base-Backbone interact. energy: -0.617 local terms energy: -67.676892 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -8.431 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: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -227.243367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.243367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.390087 (E_RNA) where: Base-Base interactions energy: -166.914 where: short stacking energy: -54.043 Base-Backbone interact. energy: -0.405 local terms energy: -60.071565 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -9.924 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: 33 Temperature: 1.285714 Total energy: -222.281998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.281998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.353181 (E_RNA) where: Base-Base interactions energy: -157.822 where: short stacking energy: -67.123 Base-Backbone interact. energy: 1.032 local terms energy: -66.563042 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 1.071 (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: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -215.195060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.195060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.579437 (E_RNA) where: Base-Base interactions energy: -155.889 where: short stacking energy: -52.589 Base-Backbone interact. energy: -0.694 local terms energy: -59.996627 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -334.946303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.946303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.972696 (E_RNA) where: Base-Base interactions energy: -244.722 where: short stacking energy: -95.449 Base-Backbone interact. energy: -0.333 local terms energy: -89.917665 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -20.753 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: 2 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -309.854359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.854359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.727184 (E_RNA) where: Base-Base interactions energy: -221.671 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.144 local terms energy: -88.911987 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -262.281305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.281305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.863614 (E_RNA) where: Base-Base interactions energy: -181.878 where: short stacking energy: -61.487 Base-Backbone interact. energy: -1.823 local terms energy: -79.162039 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.582 (S_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: 34 Temperature: 1.092857 Total energy: -254.896151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.896151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.098005 (E_RNA) where: Base-Base interactions energy: -186.140 where: short stacking energy: -65.790 Base-Backbone interact. energy: -0.652 local terms energy: -68.305576 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -10.083 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: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -250.817595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.817595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.994987 (E_RNA) where: Base-Base interactions energy: -187.984 where: short stacking energy: -71.302 Base-Backbone interact. energy: -0.503 local terms energy: -62.508470 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -12.621 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: 1 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -250.352903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.352903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.624584 (E_RNA) where: Base-Base interactions energy: -185.444 where: short stacking energy: -71.136 Base-Backbone interact. energy: -2.111 local terms energy: -63.069068 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -9.802 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -13.928 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: 8 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -214.427651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.427651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.928473 (E_RNA) where: Base-Base interactions energy: -146.770 where: short stacking energy: -49.687 Base-Backbone interact. energy: 0.205 local terms energy: -69.363552 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 1.501 (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: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -221.908511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.908511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.922885 (E_RNA) where: Base-Base interactions energy: -159.347 where: short stacking energy: -61.370 Base-Backbone interact. energy: -0.787 local terms energy: -62.788964 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 1.014 (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: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -337.898883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.898883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.912470 (E_RNA) where: Base-Base interactions energy: -241.088 where: short stacking energy: -89.082 Base-Backbone interact. energy: -0.721 local terms energy: -96.103592 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -21.671 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: 2 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -301.237660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.237660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.156997 (E_RNA) where: Base-Base interactions energy: -209.030 where: short stacking energy: -88.584 Base-Backbone interact. energy: -0.323 local terms energy: -92.804495 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -255.134117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.134117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.483770 (E_RNA) where: Base-Base interactions energy: -172.456 where: short stacking energy: -67.146 Base-Backbone interact. energy: -0.339 local terms energy: -84.688521 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 2.350 (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: 7 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -252.767834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.767834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.827262 (E_RNA) where: Base-Base interactions energy: -177.619 where: short stacking energy: -66.303 Base-Backbone interact. energy: -0.469 local terms energy: -74.739465 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -8.920 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: 6 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -283.588422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.588422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.705578 (E_RNA) where: Base-Base interactions energy: -205.576 where: short stacking energy: -76.278 Base-Backbone interact. energy: 2.764 local terms energy: -80.893757 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -13.872 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: 1 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -255.867270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.867270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.294729 (E_RNA) where: Base-Base interactions energy: -179.801 where: short stacking energy: -73.527 Base-Backbone interact. energy: 1.340 local terms energy: -77.833348 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -13.455 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -227.749147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.749147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.924827 (E_RNA) where: Base-Base interactions energy: -152.621 where: short stacking energy: -55.787 Base-Backbone interact. energy: 1.219 local terms energy: -78.522839 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 2.176 (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: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -198.462200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.462200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.645090 (E_RNA) where: Base-Base interactions energy: -140.374 where: short stacking energy: -60.437 Base-Backbone interact. energy: -1.349 local terms energy: -58.921483 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 2.183 (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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -338.693693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.693693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.693693 (E_RNA) where: Base-Base interactions energy: -241.000 where: short stacking energy: -88.545 Base-Backbone interact. energy: -0.230 local terms energy: -97.463362 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -308.350260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.350260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.062272 (E_RNA) where: Base-Base interactions energy: -217.365 where: short stacking energy: -101.062 Base-Backbone interact. energy: -0.827 local terms energy: -91.869970 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -252.736793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.736793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.339401 (E_RNA) where: Base-Base interactions energy: -167.342 where: short stacking energy: -53.347 Base-Backbone interact. energy: -0.922 local terms energy: -85.076056 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -16.289 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -259.869356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.869356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.091835 (E_RNA) where: Base-Base interactions energy: -184.966 where: short stacking energy: -64.999 Base-Backbone interact. energy: -0.979 local terms energy: -74.146411 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -12.596 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: 1 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -256.115491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.115491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.161436 (E_RNA) where: Base-Base interactions energy: -188.824 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.269 local terms energy: -67.068186 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -14.633 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: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -266.189607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.189607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.495792 (E_RNA) where: Base-Base interactions energy: -190.378 where: short stacking energy: -66.274 Base-Backbone interact. energy: 0.230 local terms energy: -76.348394 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -13.802 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: 4 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -205.650383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.650383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.995488 (E_RNA) where: Base-Base interactions energy: -143.659 where: short stacking energy: -60.402 Base-Backbone interact. energy: -0.238 local terms energy: -64.098277 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -207.488027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.488027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.421647 (E_RNA) where: Base-Base interactions energy: -136.695 where: short stacking energy: -44.163 Base-Backbone interact. energy: 0.314 local terms energy: -72.040034 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -332.238881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.238881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.388653 (E_RNA) where: Base-Base interactions energy: -235.670 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.217 local terms energy: -96.501336 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -24.018 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -319.652709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.652709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.322251 (E_RNA) where: Base-Base interactions energy: -224.863 where: short stacking energy: -101.217 Base-Backbone interact. energy: -0.752 local terms energy: -95.708024 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -255.134413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.134413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.296460 (E_RNA) where: Base-Base interactions energy: -177.626 where: short stacking energy: -62.012 Base-Backbone interact. energy: -1.079 local terms energy: -76.591039 where: bonds (distance) C4'-P energy: -8.425 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -15.830 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: 1 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -256.451834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.451834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.451834 (E_RNA) where: Base-Base interactions energy: -182.632 where: short stacking energy: -65.749 Base-Backbone interact. energy: 1.657 local terms energy: -75.476788 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -265.278382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.278382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.663728 (E_RNA) where: Base-Base interactions energy: -185.275 where: short stacking energy: -66.393 Base-Backbone interact. energy: -1.872 local terms energy: -78.517237 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -14.480 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -256.553748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.553748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.702639 (E_RNA) where: Base-Base interactions energy: -184.826 where: short stacking energy: -58.141 Base-Backbone interact. energy: 0.446 local terms energy: -72.322863 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -13.353 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -216.308163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.308163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.478188 (E_RNA) where: Base-Base interactions energy: -143.866 where: short stacking energy: -57.469 Base-Backbone interact. energy: -0.149 local terms energy: -73.463190 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -205.141519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.141519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.691043 (E_RNA) where: Base-Base interactions energy: -154.664 where: short stacking energy: -60.974 Base-Backbone interact. energy: -0.310 local terms energy: -52.716976 where: bonds (distance) C4'-P energy: -7.433 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 2.550 (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: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -326.230449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.230449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.264692 (E_RNA) where: Base-Base interactions energy: -232.580 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.347 local terms energy: -93.338331 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -22.593 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: 2 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -311.824978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.824978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.606385 (E_RNA) where: Base-Base interactions energy: -212.862 where: short stacking energy: -87.746 Base-Backbone interact. energy: -0.880 local terms energy: -99.864704 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -277.106971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.106971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.228697 (E_RNA) where: Base-Base interactions energy: -197.643 where: short stacking energy: -78.562 Base-Backbone interact. energy: -0.173 local terms energy: -79.411962 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -13.283 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -264.733063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.733063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.070834 (E_RNA) where: Base-Base interactions energy: -184.301 where: short stacking energy: -73.860 Base-Backbone interact. energy: -0.442 local terms energy: -80.327109 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -10.713 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -280.985885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.985885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.175792 (E_RNA) where: Base-Base interactions energy: -215.290 where: short stacking energy: -85.775 Base-Backbone interact. energy: -1.228 local terms energy: -64.657827 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -10.008 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -11.420 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -252.740543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.740543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.020501 (E_RNA) where: Base-Base interactions energy: -175.785 where: short stacking energy: -63.203 Base-Backbone interact. energy: -0.942 local terms energy: -76.293834 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -16.092 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -227.308504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.308504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.398603 (E_RNA) where: Base-Base interactions energy: -158.310 where: short stacking energy: -63.891 Base-Backbone interact. energy: -0.347 local terms energy: -72.741217 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -203.858206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.858206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.365808 (E_RNA) where: Base-Base interactions energy: -151.206 where: short stacking energy: -48.821 Base-Backbone interact. energy: -0.206 local terms energy: -52.952924 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -8.886 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: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -324.947061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.947061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.114924 (E_RNA) where: Base-Base interactions energy: -227.778 where: short stacking energy: -89.091 Base-Backbone interact. energy: -0.283 local terms energy: -97.053926 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -22.970 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: 39 Temperature: 0.964286 Total energy: -314.543516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.543516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.643494 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -99.752 Base-Backbone interact. energy: -1.074 local terms energy: -88.450887 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -283.027982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.027982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.171581 (E_RNA) where: Base-Base interactions energy: -204.158 where: short stacking energy: -84.063 Base-Backbone interact. energy: 0.517 local terms energy: -79.530394 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -14.467 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: 7 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -281.027429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.027429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.138672 (E_RNA) where: Base-Base interactions energy: -203.507 where: short stacking energy: -78.045 Base-Backbone interact. energy: -1.133 local terms energy: -76.498972 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -16.236 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: 39 Temperature: 1.157143 Total energy: -252.915162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.915162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.546322 (E_RNA) where: Base-Base interactions energy: -173.373 where: short stacking energy: -66.367 Base-Backbone interact. energy: -0.163 local terms energy: -80.009965 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -14.408 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: 39 Temperature: 1.221429 Total energy: -231.718965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.718965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.366237 (E_RNA) where: Base-Base interactions energy: -162.369 where: short stacking energy: -62.022 Base-Backbone interact. energy: 1.839 local terms energy: -71.836385 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -11.842 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: 8 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -223.412286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.412286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.992818 (E_RNA) where: Base-Base interactions energy: -161.348 where: short stacking energy: -65.676 Base-Backbone interact. energy: -0.676 local terms energy: -67.969205 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 6.581 (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: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -211.327332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.327332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.186157 (E_RNA) where: Base-Base interactions energy: -141.259 where: short stacking energy: -51.292 Base-Backbone interact. energy: -1.638 local terms energy: -69.288835 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -322.615889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.615889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.535802 (E_RNA) where: Base-Base interactions energy: -220.654 where: short stacking energy: -95.576 Base-Backbone interact. energy: -1.382 local terms energy: -101.499687 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -28.178 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) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -324.569938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.569938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.935211 (E_RNA) where: Base-Base interactions energy: -242.760 where: short stacking energy: -89.643 Base-Backbone interact. energy: 0.143 local terms energy: -82.317865 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -20.491 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: 1 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -283.210667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.210667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.258963 (E_RNA) where: Base-Base interactions energy: -204.797 where: short stacking energy: -88.565 Base-Backbone interact. energy: -0.095 local terms energy: -78.366725 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -15.464 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: 7 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -281.429076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.429076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.652732 (E_RNA) where: Base-Base interactions energy: -205.664 where: short stacking energy: -75.646 Base-Backbone interact. energy: -1.289 local terms energy: -74.699242 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -17.713 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: 40 Temperature: 1.157143 Total energy: -252.581046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.581046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.659990 (E_RNA) where: Base-Base interactions energy: -182.687 where: short stacking energy: -61.466 Base-Backbone interact. energy: 1.892 local terms energy: -73.865231 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 2.079 (S_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: 40 Temperature: 1.221429 Total energy: -240.643737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.643737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.801439 (E_RNA) where: Base-Base interactions energy: -175.137 where: short stacking energy: -67.758 Base-Backbone interact. energy: -0.306 local terms energy: -66.358742 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -14.436 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: 8 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -229.021694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.021694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.058570 (E_RNA) where: Base-Base interactions energy: -163.333 where: short stacking energy: -73.233 Base-Backbone interact. energy: 1.964 local terms energy: -71.690306 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -202.823048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.823048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.310261 (E_RNA) where: Base-Base interactions energy: -144.212 where: short stacking energy: -43.704 Base-Backbone interact. energy: 0.891 local terms energy: -61.989013 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 2.487 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -317.123099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.123099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.043215 (E_RNA) where: Base-Base interactions energy: -219.081 where: short stacking energy: -92.668 Base-Backbone interact. energy: -1.850 local terms energy: -97.112832 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -27.012 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) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -320.425419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.425419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.447684 (E_RNA) where: Base-Base interactions energy: -232.887 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.400 local terms energy: -87.161404 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -21.240 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: 1 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -292.028061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.028061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.059891 (E_RNA) where: Base-Base interactions energy: -208.164 where: short stacking energy: -83.026 Base-Backbone interact. energy: 0.337 local terms energy: -84.233053 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -15.474 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: 6 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -254.829443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.829443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.462021 (E_RNA) where: Base-Base interactions energy: -182.048 where: short stacking energy: -63.707 Base-Backbone interact. energy: -1.811 local terms energy: -71.603377 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -9.462 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: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -262.413281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.413281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.663028 (E_RNA) where: Base-Base interactions energy: -199.916 where: short stacking energy: -79.563 Base-Backbone interact. energy: -0.300 local terms energy: -63.446926 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -241.344825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.344825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.307280 (E_RNA) where: Base-Base interactions energy: -161.047 where: short stacking energy: -71.306 Base-Backbone interact. energy: -0.719 local terms energy: -80.541593 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.962 (S_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: 41 Temperature: 1.285714 Total energy: -225.429732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.429732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.788390 (E_RNA) where: Base-Base interactions energy: -150.995 where: short stacking energy: -52.374 Base-Backbone interact. energy: -0.263 local terms energy: -74.530627 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -11.665 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: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -216.192150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.192150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.475557 (E_RNA) where: Base-Base interactions energy: -150.473 where: short stacking energy: -44.512 Base-Backbone interact. energy: -0.601 local terms energy: -65.401033 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -7.702 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: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -321.194437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.194437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.205852 (E_RNA) where: Base-Base interactions energy: -222.033 where: short stacking energy: -87.607 Base-Backbone interact. energy: -0.422 local terms energy: -99.751249 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 1.011 (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: 5 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -313.543069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.543069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.667650 (E_RNA) where: Base-Base interactions energy: -228.400 where: short stacking energy: -82.913 Base-Backbone interact. energy: -0.336 local terms energy: -84.931708 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -20.357 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: 6 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -273.229213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.229213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.909212 (E_RNA) where: Base-Base interactions energy: -190.887 where: short stacking energy: -64.376 Base-Backbone interact. energy: -1.581 local terms energy: -81.441335 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -291.170666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.170666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.334236 (E_RNA) where: Base-Base interactions energy: -203.524 where: short stacking energy: -77.783 Base-Backbone interact. energy: -0.358 local terms energy: -87.452257 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -18.123 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: 8 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -237.981464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.981464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.468589 (E_RNA) where: Base-Base interactions energy: -166.962 where: short stacking energy: -68.013 Base-Backbone interact. energy: -0.572 local terms energy: -70.934910 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -14.771 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: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -263.051486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.051486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.244963 (E_RNA) where: Base-Base interactions energy: -194.569 where: short stacking energy: -67.271 Base-Backbone interact. energy: 2.141 local terms energy: -71.817240 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 1.193 (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: 4 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -233.185768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.185768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.366276 (E_RNA) where: Base-Base interactions energy: -176.471 where: short stacking energy: -65.263 Base-Backbone interact. energy: -0.340 local terms energy: -56.555570 where: bonds (distance) C4'-P energy: -5.457 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -11.007 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: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -214.638586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.638586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.820052 (E_RNA) where: Base-Base interactions energy: -139.544 where: short stacking energy: -46.291 Base-Backbone interact. energy: -0.656 local terms energy: -76.619783 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 2.181 (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: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -315.081942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.081942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.776631 (E_RNA) where: Base-Base interactions energy: -219.431 where: short stacking energy: -89.473 Base-Backbone interact. energy: -0.256 local terms energy: -97.089737 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -309.331903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.331903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.334566 (E_RNA) where: Base-Base interactions energy: -222.974 where: short stacking energy: -73.379 Base-Backbone interact. energy: -1.263 local terms energy: -85.097248 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -20.072 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: 6 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -276.158945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.158945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.722900 (E_RNA) where: Base-Base interactions energy: -197.519 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.950 local terms energy: -78.253752 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -12.758 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -277.798386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.798386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.855550 (E_RNA) where: Base-Base interactions energy: -214.114 where: short stacking energy: -83.339 Base-Backbone interact. energy: -0.017 local terms energy: -63.725063 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -14.942 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: 8 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -243.040385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.040385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.580302 (E_RNA) where: Base-Base interactions energy: -166.872 where: short stacking energy: -66.039 Base-Backbone interact. energy: -0.540 local terms energy: -76.168646 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -223.123381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.123381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.716164 (E_RNA) where: Base-Base interactions energy: -161.675 where: short stacking energy: -53.934 Base-Backbone interact. energy: -0.615 local terms energy: -61.427012 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -7.102 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -249.099107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.099107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.802541 (E_RNA) where: Base-Base interactions energy: -175.694 where: short stacking energy: -68.299 Base-Backbone interact. energy: -1.622 local terms energy: -72.486678 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -15.055 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: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -209.991648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.991648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.979634 (E_RNA) where: Base-Base interactions energy: -153.675 where: short stacking energy: -65.340 Base-Backbone interact. energy: -0.374 local terms energy: -59.929940 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -12.937 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -317.907780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.907780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.944639 (E_RNA) where: Base-Base interactions energy: -222.682 where: short stacking energy: -86.915 Base-Backbone interact. energy: -0.502 local terms energy: -94.761330 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -20.904 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: 2 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -310.908673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.908673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.097899 (E_RNA) where: Base-Base interactions energy: -222.734 where: short stacking energy: -88.893 Base-Backbone interact. energy: -0.555 local terms energy: -88.808592 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 1.189 (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: 1 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -300.602855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.602855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.623860 (E_RNA) where: Base-Base interactions energy: -218.628 where: short stacking energy: -88.732 Base-Backbone interact. energy: 0.201 local terms energy: -82.196339 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -17.786 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: 44 Temperature: 1.092857 Total energy: -264.582809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.582809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.952136 (E_RNA) where: Base-Base interactions energy: -184.140 where: short stacking energy: -68.957 Base-Backbone interact. energy: -0.430 local terms energy: -81.382104 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 1.369 (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: 4 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -222.477305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.477305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.370067 (E_RNA) where: Base-Base interactions energy: -158.990 where: short stacking energy: -59.105 Base-Backbone interact. energy: -0.614 local terms energy: -64.766529 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -246.239330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.239330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.409017 (E_RNA) where: Base-Base interactions energy: -177.609 where: short stacking energy: -64.301 Base-Backbone interact. energy: -0.016 local terms energy: -68.784038 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -7.928 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: 7 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -242.491630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.491630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.517406 (E_RNA) where: Base-Base interactions energy: -183.157 where: short stacking energy: -70.984 Base-Backbone interact. energy: -1.141 local terms energy: -59.219050 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -11.502 Dist. restrs. and SS energy: 1.026 (S_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: 44 Temperature: 1.350000 Total energy: -205.149649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.149649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.360902 (E_RNA) where: Base-Base interactions energy: -141.356 where: short stacking energy: -54.087 Base-Backbone interact. energy: 0.575 local terms energy: -66.580450 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 2.211 (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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -313.607749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.653239 (E_RNA) where: Base-Base interactions energy: -226.371 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.395 local terms energy: -86.887011 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -20.877 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: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -302.253189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.253189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.256418 (E_RNA) where: Base-Base interactions energy: -221.177 where: short stacking energy: -90.016 Base-Backbone interact. energy: 0.932 local terms energy: -82.011111 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -17.118 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: 45 Temperature: 1.028571 Total energy: -296.099560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.099560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.132068 (E_RNA) where: Base-Base interactions energy: -208.474 where: short stacking energy: -80.631 Base-Backbone interact. energy: -0.831 local terms energy: -87.827924 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 1.033 (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: 6 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -276.207051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.207051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.437773 (E_RNA) where: Base-Base interactions energy: -199.715 where: short stacking energy: -65.297 Base-Backbone interact. energy: -1.548 local terms energy: -78.174470 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -237.745669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.745669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.890576 (E_RNA) where: Base-Base interactions energy: -158.562 where: short stacking energy: -62.921 Base-Backbone interact. energy: -0.394 local terms energy: -82.933995 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -241.133071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.133071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.366031 (E_RNA) where: Base-Base interactions energy: -172.865 where: short stacking energy: -66.085 Base-Backbone interact. energy: -0.459 local terms energy: -68.042687 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -6.151 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -224.634419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.634419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.328714 (E_RNA) where: Base-Base interactions energy: -158.428 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.955 local terms energy: -69.946370 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 4.694 (S_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: 45 Temperature: 1.350000 Total energy: -205.985123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.985123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.892205 (E_RNA) where: Base-Base interactions energy: -149.722 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.287 local terms energy: -58.884092 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -9.958 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -307.223845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.223845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.264673 (E_RNA) where: Base-Base interactions energy: -220.601 where: short stacking energy: -79.774 Base-Backbone interact. energy: -0.495 local terms energy: -86.168673 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -17.115 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: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -293.338333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.338333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.378942 (E_RNA) where: Base-Base interactions energy: -206.202 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.459 local terms energy: -86.718085 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -17.663 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: 2 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -298.663130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.663130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.229705 (E_RNA) where: Base-Base interactions energy: -210.538 where: short stacking energy: -76.951 Base-Backbone interact. energy: 0.381 local terms energy: -89.072441 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -23.750 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -260.382317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.382317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.753729 (E_RNA) where: Base-Base interactions energy: -184.106 where: short stacking energy: -69.408 Base-Backbone interact. energy: 0.046 local terms energy: -76.694273 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -16.296 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: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -253.472900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.472900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.791050 (E_RNA) where: Base-Base interactions energy: -181.845 where: short stacking energy: -71.551 Base-Backbone interact. energy: -0.199 local terms energy: -71.747019 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -17.194 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: 4 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -226.341779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.341779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.224563 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -61.967 Base-Backbone interact. energy: -1.242 local terms energy: -71.271063 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 2.883 (S_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: 46 Temperature: 1.285714 Total energy: -196.260964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.260964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.540684 (E_RNA) where: Base-Base interactions energy: -130.807 where: short stacking energy: -48.827 Base-Backbone interact. energy: -0.351 local terms energy: -68.382358 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 3.280 (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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -201.304434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.304434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.701119 (E_RNA) where: Base-Base interactions energy: -158.081 where: short stacking energy: -52.375 Base-Backbone interact. energy: -0.199 local terms energy: -49.420654 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -9.706 flat angles P-C4'-P energy: 1.491 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -320.151768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.151768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.243178 (E_RNA) where: Base-Base interactions energy: -231.213 where: short stacking energy: -84.253 Base-Backbone interact. energy: -0.033 local terms energy: -88.997366 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -20.192 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: 47 Temperature: 0.964286 Total energy: -308.202104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.202104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.090047 (E_RNA) where: Base-Base interactions energy: -220.934 where: short stacking energy: -81.451 Base-Backbone interact. energy: -0.138 local terms energy: -88.018133 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -289.762569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.762569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.883360 (E_RNA) where: Base-Base interactions energy: -213.795 where: short stacking energy: -85.360 Base-Backbone interact. energy: -0.344 local terms energy: -75.744514 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -15.455 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: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -257.872428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.872428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.916050 (E_RNA) where: Base-Base interactions energy: -182.141 where: short stacking energy: -61.120 Base-Backbone interact. energy: -0.079 local terms energy: -75.696626 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -10.907 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -264.257342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.257342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.994857 (E_RNA) where: Base-Base interactions energy: -195.578 where: short stacking energy: -75.788 Base-Backbone interact. energy: 1.705 local terms energy: -71.121165 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.738 (S_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: 1.221429 Total energy: -229.269069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.269069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.907558 (E_RNA) where: Base-Base interactions energy: -166.101 where: short stacking energy: -57.060 Base-Backbone interact. energy: -0.339 local terms energy: -64.467586 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: 1.638 (S_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: 47 Temperature: 1.285714 Total energy: -195.389692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.389692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.886134 (E_RNA) where: Base-Base interactions energy: -130.877 where: short stacking energy: -56.263 Base-Backbone interact. energy: -0.283 local terms energy: -70.726481 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -210.599020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.599020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.372502 (E_RNA) where: Base-Base interactions energy: -146.469 where: short stacking energy: -58.413 Base-Backbone interact. energy: -0.173 local terms energy: -69.730991 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -330.009242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.009242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.038167 (E_RNA) where: Base-Base interactions energy: -238.084 where: short stacking energy: -86.511 Base-Backbone interact. energy: 0.789 local terms energy: -92.742540 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -23.906 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: 2 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -307.158830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.158830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.347123 (E_RNA) where: Base-Base interactions energy: -219.365 where: short stacking energy: -82.208 Base-Backbone interact. energy: 0.446 local terms energy: -89.428569 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 1.188 (S_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: 1.028571 Total energy: -283.397801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.397801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.429301 (E_RNA) where: Base-Base interactions energy: -198.907 where: short stacking energy: -81.126 Base-Backbone interact. energy: -0.278 local terms energy: -84.243971 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -12.823 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: 1 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -273.602383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.602383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.838059 (E_RNA) where: Base-Base interactions energy: -203.683 where: short stacking energy: -75.450 Base-Backbone interact. energy: -0.547 local terms energy: -69.607652 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -13.462 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: 6 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -263.431806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.431806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.668840 (E_RNA) where: Base-Base interactions energy: -180.079 where: short stacking energy: -68.424 Base-Backbone interact. energy: 0.411 local terms energy: -84.000568 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -20.118 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: 48 Temperature: 1.221429 Total energy: -226.064757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.064757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.222787 (E_RNA) where: Base-Base interactions energy: -157.759 where: short stacking energy: -55.254 Base-Backbone interact. energy: -0.904 local terms energy: -67.559499 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -13.510 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: 7 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -242.691113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.691113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.675882 (E_RNA) where: Base-Base interactions energy: -175.344 where: short stacking energy: -63.516 Base-Backbone interact. energy: -1.143 local terms energy: -67.189458 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 0.985 (S_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: 48 Temperature: 1.350000 Total energy: -202.428807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.428807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.945819 (E_RNA) where: Base-Base interactions energy: -136.060 where: short stacking energy: -59.939 Base-Backbone interact. energy: -0.532 local terms energy: -73.353745 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -332.220157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.220157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.282312 (E_RNA) where: Base-Base interactions energy: -236.702 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.829 local terms energy: -94.750916 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -23.937 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: 8 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -279.657290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.657290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.713909 (E_RNA) where: Base-Base interactions energy: -198.185 where: short stacking energy: -78.112 Base-Backbone interact. energy: 0.023 local terms energy: -81.551952 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -11.873 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: 2 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -298.880769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.880769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.796931 (E_RNA) where: Base-Base interactions energy: -215.219 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.681 local terms energy: -83.897173 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -22.352 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -294.018536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.018536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.595464 (E_RNA) where: Base-Base interactions energy: -211.138 where: short stacking energy: -80.338 Base-Backbone interact. energy: -0.771 local terms energy: -82.686320 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -16.398 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -253.729547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.729547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.793914 (E_RNA) where: Base-Base interactions energy: -182.413 where: short stacking energy: -72.905 Base-Backbone interact. energy: -0.795 local terms energy: -75.586658 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -9.813 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 5.064 (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: 49 Temperature: 1.221429 Total energy: -233.654057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.654057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.763729 (E_RNA) where: Base-Base interactions energy: -159.558 where: short stacking energy: -54.760 Base-Backbone interact. energy: 1.461 local terms energy: -75.666745 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -13.559 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: 7 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -216.462923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.462923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.250067 (E_RNA) where: Base-Base interactions energy: -144.927 where: short stacking energy: -62.115 Base-Backbone interact. energy: -0.337 local terms energy: -71.986474 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.787 (S_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: 49 Temperature: 1.350000 Total energy: -204.318222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.318222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.036684 (E_RNA) where: Base-Base interactions energy: -138.992 where: short stacking energy: -56.047 Base-Backbone interact. energy: -1.670 local terms energy: -73.373954 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 9.718 (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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -334.481668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.481668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.662961 (E_RNA) where: Base-Base interactions energy: -237.888 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.691 local terms energy: -96.083400 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -22.340 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: 8 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -284.950774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.950774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.980764 (E_RNA) where: Base-Base interactions energy: -206.798 where: short stacking energy: -80.180 Base-Backbone interact. energy: -0.921 local terms energy: -77.262147 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -11.790 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: 1 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -302.849811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.849811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.872910 (E_RNA) where: Base-Base interactions energy: -215.835 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.925 local terms energy: -86.113203 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -14.275 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: 2 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -305.099144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.099144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.311284 (E_RNA) where: Base-Base interactions energy: -213.494 where: short stacking energy: -85.475 Base-Backbone interact. energy: -0.331 local terms energy: -92.486100 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 1.212 (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: 6 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -267.632243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.632243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.422042 (E_RNA) where: Base-Base interactions energy: -197.767 where: short stacking energy: -76.708 Base-Backbone interact. energy: -1.426 local terms energy: -73.228974 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 4.790 (S_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: 50 Temperature: 1.221429 Total energy: -214.741283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.741283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.904321 (E_RNA) where: Base-Base interactions energy: -145.056 where: short stacking energy: -51.596 Base-Backbone interact. energy: -0.178 local terms energy: -69.670224 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -5.965 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: 7 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -222.422188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.422188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.878868 (E_RNA) where: Base-Base interactions energy: -152.286 where: short stacking energy: -58.280 Base-Backbone interact. energy: -0.561 local terms energy: -70.032469 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -11.239 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -216.476547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.476547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.164772 (E_RNA) where: Base-Base interactions energy: -152.189 where: short stacking energy: -70.857 Base-Backbone interact. energy: -1.685 local terms energy: -65.290299 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -339.964555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.964555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.153751 (E_RNA) where: Base-Base interactions energy: -240.587 where: short stacking energy: -95.801 Base-Backbone interact. energy: -0.533 local terms energy: -99.033870 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -24.721 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -306.896078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.896078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.912179 (E_RNA) where: Base-Base interactions energy: -227.505 where: short stacking energy: -84.586 Base-Backbone interact. energy: 2.431 local terms energy: -81.838002 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -17.058 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: 8 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -284.585304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.585304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.645597 (E_RNA) where: Base-Base interactions energy: -207.506 where: short stacking energy: -78.014 Base-Backbone interact. energy: -0.128 local terms energy: -77.011162 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -15.257 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: 6 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -257.546469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.546469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.937801 (E_RNA) where: Base-Base interactions energy: -190.921 where: short stacking energy: -69.892 Base-Backbone interact. energy: 1.914 local terms energy: -71.930120 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 3.391 (S_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: 51 Temperature: 1.157143 Total energy: -283.521974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.521974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.604003 (E_RNA) where: Base-Base interactions energy: -200.537 where: short stacking energy: -84.451 Base-Backbone interact. energy: -0.900 local terms energy: -85.167049 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 3.082 (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: 7 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -208.836156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.836156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.246102 (E_RNA) where: Base-Base interactions energy: -154.573 where: short stacking energy: -56.241 Base-Backbone interact. energy: 1.301 local terms energy: -55.974133 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -5.838 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: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -210.004024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.004024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.288888 (E_RNA) where: Base-Base interactions energy: -147.484 where: short stacking energy: -44.564 Base-Backbone interact. energy: -0.627 local terms energy: -62.178236 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -2.655 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: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -216.372312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.372312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.236981 (E_RNA) where: Base-Base interactions energy: -151.073 where: short stacking energy: -55.088 Base-Backbone interact. energy: -0.663 local terms energy: -70.501542 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -5.622 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. 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: -310.550149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.550149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.604839 (E_RNA) where: Base-Base interactions energy: -220.846 where: short stacking energy: -85.289 Base-Backbone interact. energy: -0.494 local terms energy: -89.265316 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -16.894 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -324.762031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.762031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.885070 (E_RNA) where: Base-Base interactions energy: -230.884 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.357 local terms energy: -93.643917 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -20.105 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: 8 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -278.999571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.999571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.054261 (E_RNA) where: Base-Base interactions energy: -188.695 where: short stacking energy: -79.040 Base-Backbone interact. energy: -0.952 local terms energy: -89.407255 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -16.856 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: 6 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -276.759314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.759314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.066084 (E_RNA) where: Base-Base interactions energy: -191.768 where: short stacking energy: -66.478 Base-Backbone interact. energy: -1.721 local terms energy: -83.577005 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -16.786 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -302.536204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.536204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.110826 (E_RNA) where: Base-Base interactions energy: -210.797 where: short stacking energy: -88.389 Base-Backbone interact. energy: 1.990 local terms energy: -96.303842 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 2.575 (S_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: 52 Temperature: 1.221429 Total energy: -208.904640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.904640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.767708 (E_RNA) where: Base-Base interactions energy: -149.297 where: short stacking energy: -49.884 Base-Backbone interact. energy: -0.124 local terms energy: -63.346082 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 3.863 (S_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: 52 Temperature: 1.285714 Total energy: -227.269625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.269625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.445325 (E_RNA) where: Base-Base interactions energy: -153.393 where: short stacking energy: -46.230 Base-Backbone interact. energy: -0.987 local terms energy: -75.065071 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -9.698 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 2.176 (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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -191.314284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.314284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.688488 (E_RNA) where: Base-Base interactions energy: -133.754 where: short stacking energy: -46.832 Base-Backbone interact. energy: -0.077 local terms energy: -58.857629 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 1.374 (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: 53 Temperature: 0.900000 Total energy: -317.824641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.824641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.929209 (E_RNA) where: Base-Base interactions energy: -225.853 where: short stacking energy: -92.774 Base-Backbone interact. energy: -0.573 local terms energy: -91.502633 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -17.371 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: 5 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -316.510421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.510421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.728092 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.433 local terms energy: -89.069160 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -20.350 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: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -290.940992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.940992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.001605 (E_RNA) where: Base-Base interactions energy: -209.318 where: short stacking energy: -85.933 Base-Backbone interact. energy: -0.744 local terms energy: -80.939663 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -19.619 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: 6 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -263.143765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.143765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.504007 (E_RNA) where: Base-Base interactions energy: -188.823 where: short stacking energy: -81.262 Base-Backbone interact. energy: -0.529 local terms energy: -76.151576 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 2.360 (S_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: 1.157143 Total energy: -270.350337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.350337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.807769 (E_RNA) where: Base-Base interactions energy: -197.790 where: short stacking energy: -85.238 Base-Backbone interact. energy: -0.464 local terms energy: -75.553506 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -10.420 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 3.457 (S_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: 1.221429 Total energy: -258.950401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.950401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.173856 (E_RNA) where: Base-Base interactions energy: -192.941 where: short stacking energy: -70.751 Base-Backbone interact. energy: -0.470 local terms energy: -68.763758 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 3.223 (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: 7 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -209.183940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.183940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.659984 (E_RNA) where: Base-Base interactions energy: -143.628 where: short stacking energy: -48.571 Base-Backbone interact. energy: 1.972 local terms energy: -71.003281 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 3.476 (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: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -191.588753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.588753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.290406 (E_RNA) where: Base-Base interactions energy: -130.171 where: short stacking energy: -53.635 Base-Backbone interact. energy: -1.373 local terms energy: -65.746278 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -328.677002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.677002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.757474 (E_RNA) where: Base-Base interactions energy: -239.367 where: short stacking energy: -93.754 Base-Backbone interact. energy: -0.237 local terms energy: -89.154133 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -17.632 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: 1 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -305.917787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.917787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.951020 (E_RNA) where: Base-Base interactions energy: -212.561 where: short stacking energy: -87.053 Base-Backbone interact. energy: -0.626 local terms energy: -92.763819 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -18.514 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: 8 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -286.518811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.518811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.797320 (E_RNA) where: Base-Base interactions energy: -202.557 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.936 local terms energy: -83.304325 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -15.519 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: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -259.077394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.077394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.067052 (E_RNA) where: Base-Base interactions energy: -189.810 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.489 local terms energy: -69.767384 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.990 (S_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: 54 Temperature: 1.157143 Total energy: -274.204768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.204768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.497252 (E_RNA) where: Base-Base interactions energy: -199.318 where: short stacking energy: -78.006 Base-Backbone interact. energy: -0.261 local terms energy: -76.917737 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 2.292 (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: 3 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -241.144820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.144820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.507830 (E_RNA) where: Base-Base interactions energy: -176.528 where: short stacking energy: -72.428 Base-Backbone interact. energy: 2.497 local terms energy: -71.476317 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -220.044000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.044000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.365407 (E_RNA) where: Base-Base interactions energy: -159.003 where: short stacking energy: -56.325 Base-Backbone interact. energy: 3.213 local terms energy: -64.575061 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -6.057 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: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -212.313142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.313142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.234402 (E_RNA) where: Base-Base interactions energy: -141.171 where: short stacking energy: -54.707 Base-Backbone interact. energy: -0.813 local terms energy: -82.250540 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 11.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -335.873396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.873396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.873396 (E_RNA) where: Base-Base interactions energy: -237.743 where: short stacking energy: -93.385 Base-Backbone interact. energy: -0.456 local terms energy: -97.674613 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -296.881627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.881627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.896758 (E_RNA) where: Base-Base interactions energy: -213.226 where: short stacking energy: -84.707 Base-Backbone interact. energy: -0.412 local terms energy: -83.258501 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -18.590 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: 1 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -293.762370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.762370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.833225 (E_RNA) where: Base-Base interactions energy: -209.400 where: short stacking energy: -81.940 Base-Backbone interact. energy: -0.351 local terms energy: -84.081859 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -19.868 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: 2 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -289.671521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.671521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.924657 (E_RNA) where: Base-Base interactions energy: -207.493 where: short stacking energy: -89.923 Base-Backbone interact. energy: -0.065 local terms energy: -83.366334 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 1.253 (S_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: 55 Temperature: 1.157143 Total energy: -257.721033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.721033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.650348 (E_RNA) where: Base-Base interactions energy: -184.572 where: short stacking energy: -72.510 Base-Backbone interact. energy: -1.568 local terms energy: -72.509752 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -9.785 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -17.321 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -239.198005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.198005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.950245 (E_RNA) where: Base-Base interactions energy: -171.350 where: short stacking energy: -60.620 Base-Backbone interact. energy: 0.320 local terms energy: -69.920247 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -229.006237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.351722 (E_RNA) where: Base-Base interactions energy: -155.286 where: short stacking energy: -54.079 Base-Backbone interact. energy: 3.995 local terms energy: -78.060365 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -7.533 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: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -194.303344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.303344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.391932 (E_RNA) where: Base-Base interactions energy: -130.057 where: short stacking energy: -48.744 Base-Backbone interact. energy: -0.412 local terms energy: -69.923799 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 6.089 (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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -329.932943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.932943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.950938 (E_RNA) where: Base-Base interactions energy: -232.596 where: short stacking energy: -87.905 Base-Backbone interact. energy: -0.364 local terms energy: -96.991319 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -23.789 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: 8 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -306.784505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.784505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.784505 (E_RNA) where: Base-Base interactions energy: -218.076 where: short stacking energy: -88.569 Base-Backbone interact. energy: -1.102 local terms energy: -87.606687 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -300.854153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.854153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.352570 (E_RNA) where: Base-Base interactions energy: -214.537 where: short stacking energy: -90.765 Base-Backbone interact. energy: -0.032 local terms energy: -86.783371 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -20.728 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: 2 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -287.641332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.641332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.752102 (E_RNA) where: Base-Base interactions energy: -217.316 where: short stacking energy: -97.758 Base-Backbone interact. energy: 1.224 local terms energy: -72.659937 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -7.428 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 1.111 (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: 6 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -261.502692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.502692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.858899 (E_RNA) where: Base-Base interactions energy: -178.706 where: short stacking energy: -70.749 Base-Backbone interact. energy: 1.481 local terms energy: -84.634573 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -15.625 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -248.805307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.805307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.359240 (E_RNA) where: Base-Base interactions energy: -177.352 where: short stacking energy: -61.226 Base-Backbone interact. energy: -0.282 local terms energy: -73.725549 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 2.554 (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: 7 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -224.135901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.135901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.340655 (E_RNA) where: Base-Base interactions energy: -163.031 where: short stacking energy: -60.167 Base-Backbone interact. energy: -0.380 local terms energy: -60.929450 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -9.966 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -8.374 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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -203.223106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.223106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.309161 (E_RNA) where: Base-Base interactions energy: -150.201 where: short stacking energy: -55.742 Base-Backbone interact. energy: -0.721 local terms energy: -61.386466 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 9.086 (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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -335.219172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.219172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.408363 (E_RNA) where: Base-Base interactions energy: -240.501 where: short stacking energy: -92.712 Base-Backbone interact. energy: 1.090 local terms energy: -95.997268 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -23.066 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: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -302.652042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.652042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.730926 (E_RNA) where: Base-Base interactions energy: -221.312 where: short stacking energy: -91.001 Base-Backbone interact. energy: 2.272 local terms energy: -83.690309 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -22.707 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: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -300.222747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.222747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.242145 (E_RNA) where: Base-Base interactions energy: -216.293 where: short stacking energy: -91.444 Base-Backbone interact. energy: -0.970 local terms energy: -82.979781 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -18.573 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: 2 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -283.766087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.766087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.838938 (E_RNA) where: Base-Base interactions energy: -197.949 where: short stacking energy: -77.256 Base-Backbone interact. energy: -1.105 local terms energy: -87.785077 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 3.073 (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: 6 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -262.406754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.406754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.473106 (E_RNA) where: Base-Base interactions energy: -172.757 where: short stacking energy: -78.066 Base-Backbone interact. energy: -1.266 local terms energy: -89.449705 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 1.066 (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: 7 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -233.165860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.165860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.666371 (E_RNA) where: Base-Base interactions energy: -161.634 where: short stacking energy: -60.793 Base-Backbone interact. energy: -0.680 local terms energy: -71.351870 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -16.616 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: 3 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -238.772306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.772306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.665471 (E_RNA) where: Base-Base interactions energy: -171.287 where: short stacking energy: -65.555 Base-Backbone interact. energy: -0.227 local terms energy: -77.151904 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 9.893 (S_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: 57 Temperature: 1.350000 Total energy: -186.068186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.068186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.886688 (E_RNA) where: Base-Base interactions energy: -125.092 where: short stacking energy: -42.996 Base-Backbone interact. energy: 2.691 local terms energy: -69.485944 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -328.764154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.764154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.314027 (E_RNA) where: Base-Base interactions energy: -230.205 where: short stacking energy: -88.705 Base-Backbone interact. energy: -0.210 local terms energy: -98.899465 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -24.384 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -297.332778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.332778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.569471 (E_RNA) where: Base-Base interactions energy: -207.981 where: short stacking energy: -87.214 Base-Backbone interact. energy: 0.191 local terms energy: -89.779330 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -22.307 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: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -304.722929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.722929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.947756 (E_RNA) where: Base-Base interactions energy: -221.427 where: short stacking energy: -91.930 Base-Backbone interact. energy: -0.371 local terms energy: -83.149849 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -15.196 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: 2 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -296.163079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.163079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.190261 (E_RNA) where: Base-Base interactions energy: -205.678 where: short stacking energy: -82.801 Base-Backbone interact. energy: -0.476 local terms energy: -93.036148 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 3.027 (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: 58 Temperature: 1.157143 Total energy: -245.871420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.871420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.947081 (E_RNA) where: Base-Base interactions energy: -166.008 where: short stacking energy: -68.453 Base-Backbone interact. energy: 0.076 local terms energy: -80.015479 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -14.953 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: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -249.013474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.013474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.540235 (E_RNA) where: Base-Base interactions energy: -169.336 where: short stacking energy: -69.943 Base-Backbone interact. energy: -0.892 local terms energy: -82.312296 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 3.527 (S_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: 58 Temperature: 1.285714 Total energy: -212.166423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.166423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.907067 (E_RNA) where: Base-Base interactions energy: -135.355 where: short stacking energy: -41.073 Base-Backbone interact. energy: -0.489 local terms energy: -80.063029 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 3.741 (S_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: 58 Temperature: 1.350000 Total energy: -183.740198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.740198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.601493 (E_RNA) where: Base-Base interactions energy: -121.144 where: short stacking energy: -42.369 Base-Backbone interact. energy: -0.496 local terms energy: -67.960959 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -322.959791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.959791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.290964 (E_RNA) where: Base-Base interactions energy: -241.715 where: short stacking energy: -93.071 Base-Backbone interact. energy: 0.254 local terms energy: -81.829281 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -21.845 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -310.077859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.077859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.131031 (E_RNA) where: Base-Base interactions energy: -224.875 where: short stacking energy: -92.451 Base-Backbone interact. energy: -0.615 local terms energy: -84.641550 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -18.764 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: 1 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -301.197020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.197020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.414471 (E_RNA) where: Base-Base interactions energy: -213.045 where: short stacking energy: -86.660 Base-Backbone interact. energy: -0.202 local terms energy: -88.167859 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -17.983 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: 2 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -293.282229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.282229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.278433 (E_RNA) where: Base-Base interactions energy: -204.273 where: short stacking energy: -82.289 Base-Backbone interact. energy: 0.027 local terms energy: -91.031982 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -243.015262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.015262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.769961 (E_RNA) where: Base-Base interactions energy: -163.973 where: short stacking energy: -68.120 Base-Backbone interact. energy: -0.216 local terms energy: -79.580979 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.755 (S_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: 1.221429 Total energy: -239.940852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.940852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.973389 (E_RNA) where: Base-Base interactions energy: -164.032 where: short stacking energy: -57.791 Base-Backbone interact. energy: -1.093 local terms energy: -75.848531 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 1.033 (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: 3 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -208.289063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.289063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.836679 (E_RNA) where: Base-Base interactions energy: -146.077 where: short stacking energy: -47.571 Base-Backbone interact. energy: -0.310 local terms energy: -67.449750 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -222.573216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.573216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.286505 (E_RNA) where: Base-Base interactions energy: -152.221 where: short stacking energy: -62.838 Base-Backbone interact. energy: 0.614 local terms energy: -72.679450 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 1.713 (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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -331.047006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.047006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.093223 (E_RNA) where: Base-Base interactions energy: -240.287 where: short stacking energy: -91.301 Base-Backbone interact. energy: -0.233 local terms energy: -90.573426 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -22.792 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: 8 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -289.951192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.951192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.974213 (E_RNA) where: Base-Base interactions energy: -204.868 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.295 local terms energy: -84.811052 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -15.489 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: 2 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -293.618220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.618220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.732293 (E_RNA) where: Base-Base interactions energy: -218.150 where: short stacking energy: -83.296 Base-Backbone interact. energy: -1.048 local terms energy: -76.534368 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -287.329027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.329027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.341589 (E_RNA) where: Base-Base interactions energy: -194.459 where: short stacking energy: -71.505 Base-Backbone interact. energy: -0.424 local terms energy: -92.458395 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -16.703 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: 6 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -236.102179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.102179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.061338 (E_RNA) where: Base-Base interactions energy: -162.111 where: short stacking energy: -54.179 Base-Backbone interact. energy: -0.201 local terms energy: -79.749435 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 5.959 (S_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: 60 Temperature: 1.221429 Total energy: -244.635125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.635125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.806977 (E_RNA) where: Base-Base interactions energy: -167.939 where: short stacking energy: -62.675 Base-Backbone interact. energy: -0.383 local terms energy: -76.485128 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -11.627 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: 3 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -224.781706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.781706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.860370 (E_RNA) where: Base-Base interactions energy: -158.678 where: short stacking energy: -67.395 Base-Backbone interact. energy: 0.028 local terms energy: -69.210454 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -196.027820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.027820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.557599 (E_RNA) where: Base-Base interactions energy: -129.137 where: short stacking energy: -45.844 Base-Backbone interact. energy: 0.095 local terms energy: -67.515499 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -10.188 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -334.117209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.117209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.122902 (E_RNA) where: Base-Base interactions energy: -239.740 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.556 local terms energy: -93.826207 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -23.677 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: 2 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -302.147659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.147659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.995545 (E_RNA) where: Base-Base interactions energy: -218.167 where: short stacking energy: -80.649 Base-Backbone interact. energy: 0.084 local terms energy: -85.911651 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -291.371429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.371429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.431589 (E_RNA) where: Base-Base interactions energy: -205.321 where: short stacking energy: -82.993 Base-Backbone interact. energy: -0.136 local terms energy: -85.974237 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -16.921 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: 1 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -297.888440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.888440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.929527 (E_RNA) where: Base-Base interactions energy: -215.515 where: short stacking energy: -91.932 Base-Backbone interact. energy: -0.170 local terms energy: -82.244384 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -18.411 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: 6 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -245.298797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.298797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.538626 (E_RNA) where: Base-Base interactions energy: -167.082 where: short stacking energy: -63.023 Base-Backbone interact. energy: -1.341 local terms energy: -80.114813 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 3.240 (S_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: 61 Temperature: 1.221429 Total energy: -254.021082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.021082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.277403 (E_RNA) where: Base-Base interactions energy: -175.813 where: short stacking energy: -68.709 Base-Backbone interact. energy: 0.356 local terms energy: -78.820361 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -16.047 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -228.666270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.666270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.974798 (E_RNA) where: Base-Base interactions energy: -159.878 where: short stacking energy: -62.858 Base-Backbone interact. energy: -0.534 local terms energy: -69.562946 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 1.309 (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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -214.439032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.439032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.642068 (E_RNA) where: Base-Base interactions energy: -143.876 where: short stacking energy: -54.487 Base-Backbone interact. energy: -0.965 local terms energy: -76.801290 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 7.203 (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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -332.842045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.842045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.951074 (E_RNA) where: Base-Base interactions energy: -244.513 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.298 local terms energy: -88.139838 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -19.437 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: 2 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -298.265938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.265938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.534148 (E_RNA) where: Base-Base interactions energy: -207.814 where: short stacking energy: -88.099 Base-Backbone interact. energy: -1.108 local terms energy: -92.612286 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -302.253206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.253206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.274864 (E_RNA) where: Base-Base interactions energy: -220.450 where: short stacking energy: -93.831 Base-Backbone interact. energy: 0.452 local terms energy: -82.277261 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -18.356 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: 8 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -293.839760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.839760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.011352 (E_RNA) where: Base-Base interactions energy: -205.477 where: short stacking energy: -83.737 Base-Backbone interact. energy: -0.087 local terms energy: -88.447707 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -14.418 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: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -255.838438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.838438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.616119 (E_RNA) where: Base-Base interactions energy: -188.236 where: short stacking energy: -79.159 Base-Backbone interact. energy: -0.186 local terms energy: -68.194231 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.778 (S_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: 1.221429 Total energy: -238.996006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.996006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.399477 (E_RNA) where: Base-Base interactions energy: -171.388 where: short stacking energy: -65.314 Base-Backbone interact. energy: 0.011 local terms energy: -73.022429 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 5.403 (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: 62 Temperature: 1.285714 Total energy: -225.375150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.375150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.393069 (E_RNA) where: Base-Base interactions energy: -162.652 where: short stacking energy: -62.356 Base-Backbone interact. energy: -0.740 local terms energy: -70.001474 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 8.018 (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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -242.256216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.256216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.646563 (E_RNA) where: Base-Base interactions energy: -174.727 where: short stacking energy: -68.808 Base-Backbone interact. energy: -1.484 local terms energy: -67.435066 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 1.390 (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: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -327.835839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.835839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.043739 (E_RNA) where: Base-Base interactions energy: -236.974 where: short stacking energy: -87.836 Base-Backbone interact. energy: -0.434 local terms energy: -90.635731 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -18.046 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -309.065193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.065193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.299093 (E_RNA) where: Base-Base interactions energy: -219.774 where: short stacking energy: -89.797 Base-Backbone interact. energy: -0.308 local terms energy: -89.216672 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -22.695 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -287.261724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.261724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.469141 (E_RNA) where: Base-Base interactions energy: -201.581 where: short stacking energy: -82.005 Base-Backbone interact. energy: -0.549 local terms energy: -88.339392 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -290.356305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.356305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.384898 (E_RNA) where: Base-Base interactions energy: -202.547 where: short stacking energy: -78.837 Base-Backbone interact. energy: -0.047 local terms energy: -87.791214 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -17.261 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: 7 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -237.781042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.781042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.338011 (E_RNA) where: Base-Base interactions energy: -157.027 where: short stacking energy: -62.213 Base-Backbone interact. energy: -0.368 local terms energy: -80.942961 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 0.557 (S_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: 63 Temperature: 1.221429 Total energy: -211.597315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.597315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.026510 (E_RNA) where: Base-Base interactions energy: -145.153 where: short stacking energy: -63.842 Base-Backbone interact. energy: -0.536 local terms energy: -75.337853 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 9.429 (S_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: 1.285714 Total energy: -256.326806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.326806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.906680 (E_RNA) where: Base-Base interactions energy: -185.961 where: short stacking energy: -65.449 Base-Backbone interact. energy: -0.260 local terms energy: -70.686189 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -17.974 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: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -239.095073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.095073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.045587 (E_RNA) where: Base-Base interactions energy: -166.449 where: short stacking energy: -66.418 Base-Backbone interact. energy: 1.089 local terms energy: -77.686004 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -323.356263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.356263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.448646 (E_RNA) where: Base-Base interactions energy: -232.271 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.716 local terms energy: -90.461605 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -18.746 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -306.577111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.577111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.601364 (E_RNA) where: Base-Base interactions energy: -214.834 where: short stacking energy: -84.591 Base-Backbone interact. energy: -0.222 local terms energy: -91.545654 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -22.108 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: 64 Temperature: 1.028571 Total energy: -285.458508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.458508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.557821 (E_RNA) where: Base-Base interactions energy: -204.186 where: short stacking energy: -70.560 Base-Backbone interact. energy: -0.797 local terms energy: -80.575406 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -13.457 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: 2 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -282.035219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.035219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.816962 (E_RNA) where: Base-Base interactions energy: -196.421 where: short stacking energy: -80.747 Base-Backbone interact. energy: -0.825 local terms energy: -87.571669 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -207.123072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.123072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.237337 (E_RNA) where: Base-Base interactions energy: -136.610 where: short stacking energy: -55.850 Base-Backbone interact. energy: -1.048 local terms energy: -80.579819 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 11.114 (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: 7 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -226.225867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.225867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.061753 (E_RNA) where: Base-Base interactions energy: -160.724 where: short stacking energy: -64.463 Base-Backbone interact. energy: -0.168 local terms energy: -66.169537 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -8.035 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.836 (S_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: 1.285714 Total energy: -258.002309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.002309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.996622 (E_RNA) where: Base-Base interactions energy: -188.964 where: short stacking energy: -65.514 Base-Backbone interact. energy: -0.294 local terms energy: -69.738172 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.994 (S_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: 64 Temperature: 1.350000 Total energy: -218.320937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.320937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.862019 (E_RNA) where: Base-Base interactions energy: -154.581 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.178 local terms energy: -66.103778 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 2.541 (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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -322.576462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.576462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.684449 (E_RNA) where: Base-Base interactions energy: -232.086 where: short stacking energy: -87.657 Base-Backbone interact. energy: 0.119 local terms energy: -90.717102 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -19.113 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: 1 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -305.528775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.528775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.538995 (E_RNA) where: Base-Base interactions energy: -214.606 where: short stacking energy: -86.007 Base-Backbone interact. energy: -1.599 local terms energy: -89.333700 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -19.059 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: 8 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -296.799318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.799318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.886023 (E_RNA) where: Base-Base interactions energy: -206.798 where: short stacking energy: -82.903 Base-Backbone interact. energy: -0.653 local terms energy: -89.435301 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -17.860 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: 65 Temperature: 1.092857 Total energy: -279.202396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.202396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.334247 (E_RNA) where: Base-Base interactions energy: -199.656 where: short stacking energy: -77.897 Base-Backbone interact. energy: -0.833 local terms energy: -80.845024 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -18.787 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -205.326673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.326673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.944600 (E_RNA) where: Base-Base interactions energy: -151.430 where: short stacking energy: -68.235 Base-Backbone interact. energy: 0.417 local terms energy: -61.931523 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -10.139 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 7.618 (S_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: 1.221429 Total energy: -244.143352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.143352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.230365 (E_RNA) where: Base-Base interactions energy: -179.808 where: short stacking energy: -70.690 Base-Backbone interact. energy: -0.873 local terms energy: -64.549524 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 1.087 (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: 7 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -212.940499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.940499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.659402 (E_RNA) where: Base-Base interactions energy: -158.876 where: short stacking energy: -59.069 Base-Backbone interact. energy: 1.155 local terms energy: -58.938374 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 3.719 (S_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: 65 Temperature: 1.350000 Total energy: -190.095525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.095525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.607912 (E_RNA) where: Base-Base interactions energy: -132.507 where: short stacking energy: -48.957 Base-Backbone interact. energy: -0.456 local terms energy: -65.644254 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -11.572 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -320.170294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.170294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.176383 (E_RNA) where: Base-Base interactions energy: -227.302 where: short stacking energy: -81.745 Base-Backbone interact. energy: -0.449 local terms energy: -92.425380 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -20.727 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: 1 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -295.776891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.776891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.854521 (E_RNA) where: Base-Base interactions energy: -206.312 where: short stacking energy: -87.649 Base-Backbone interact. energy: -0.441 local terms energy: -89.100923 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -23.101 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: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -294.714565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.714565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.890040 (E_RNA) where: Base-Base interactions energy: -209.199 where: short stacking energy: -84.131 Base-Backbone interact. energy: -0.316 local terms energy: -86.375751 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 1.175 (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: 8 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -281.439293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.439293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.467443 (E_RNA) where: Base-Base interactions energy: -190.910 where: short stacking energy: -79.814 Base-Backbone interact. energy: -0.305 local terms energy: -90.253229 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -19.006 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: 6 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -234.837198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.837198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.557471 (E_RNA) where: Base-Base interactions energy: -158.171 where: short stacking energy: -63.583 Base-Backbone interact. energy: 0.626 local terms energy: -79.012392 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 1.720 (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: 4 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -229.299896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.299896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.415808 (E_RNA) where: Base-Base interactions energy: -160.790 where: short stacking energy: -63.719 Base-Backbone interact. energy: -0.140 local terms energy: -76.485515 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 8.116 (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: 7 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -217.981007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.981007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.719359 (E_RNA) where: Base-Base interactions energy: -155.529 where: short stacking energy: -55.679 Base-Backbone interact. energy: 0.024 local terms energy: -64.214184 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 1.738 (S_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: 66 Temperature: 1.350000 Total energy: -190.699272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.699272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.128939 (E_RNA) where: Base-Base interactions energy: -125.574 where: short stacking energy: -42.735 Base-Backbone interact. energy: 0.028 local terms energy: -72.582072 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -324.089329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.089329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.344774 (E_RNA) where: Base-Base interactions energy: -231.396 where: short stacking energy: -77.667 Base-Backbone interact. energy: -0.354 local terms energy: -92.594343 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -20.365 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -301.999285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.999285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.867446 (E_RNA) where: Base-Base interactions energy: -206.772 where: short stacking energy: -85.084 Base-Backbone interact. energy: -0.260 local terms energy: -95.835115 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -287.041935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.041935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.238869 (E_RNA) where: Base-Base interactions energy: -212.035 where: short stacking energy: -86.233 Base-Backbone interact. energy: 0.921 local terms energy: -76.125229 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -16.780 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: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -283.421852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.421852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.511542 (E_RNA) where: Base-Base interactions energy: -199.540 where: short stacking energy: -73.641 Base-Backbone interact. energy: -0.558 local terms energy: -83.414241 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -17.452 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: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -240.373743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.373743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.698648 (E_RNA) where: Base-Base interactions energy: -170.845 where: short stacking energy: -63.329 Base-Backbone interact. energy: -1.071 local terms energy: -69.782124 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -9.624 Dist. restrs. and SS energy: 1.325 (S_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: 67 Temperature: 1.221429 Total energy: -230.349428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.349428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.636562 (E_RNA) where: Base-Base interactions energy: -155.219 where: short stacking energy: -59.609 Base-Backbone interact. energy: -0.427 local terms energy: -74.991031 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -10.293 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: 4 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -200.119901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.119901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.291828 (E_RNA) where: Base-Base interactions energy: -134.256 where: short stacking energy: -58.474 Base-Backbone interact. energy: -0.061 local terms energy: -73.974675 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -10.315 Dist. restrs. and SS energy: 8.172 (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: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -201.874948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.874948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.690685 (E_RNA) where: Base-Base interactions energy: -150.669 where: short stacking energy: -56.494 Base-Backbone interact. energy: 1.940 local terms energy: -57.961984 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -326.253884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.253884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.399113 (E_RNA) where: Base-Base interactions energy: -229.163 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.788 local terms energy: -96.448152 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -19.373 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: 2 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -314.845155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.845155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.237654 (E_RNA) where: Base-Base interactions energy: -220.508 where: short stacking energy: -95.125 Base-Backbone interact. energy: -0.579 local terms energy: -96.150472 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 2.392 (S_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: 68 Temperature: 1.028571 Total energy: -293.879930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.879930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.015395 (E_RNA) where: Base-Base interactions energy: -218.073 where: short stacking energy: -87.766 Base-Backbone interact. energy: 0.133 local terms energy: -76.075787 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -16.759 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: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -278.349224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.349224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.483071 (E_RNA) where: Base-Base interactions energy: -202.797 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.616 local terms energy: -75.070721 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -16.744 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -236.032993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.032993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.442651 (E_RNA) where: Base-Base interactions energy: -175.919 where: short stacking energy: -68.465 Base-Backbone interact. energy: 1.033 local terms energy: -61.557188 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -5.018 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: 6 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -239.357138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.357138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.989312 (E_RNA) where: Base-Base interactions energy: -178.607 where: short stacking energy: -68.552 Base-Backbone interact. energy: -1.856 local terms energy: -63.525912 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -2.883 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -220.907545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.907545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.201438 (E_RNA) where: Base-Base interactions energy: -145.442 where: short stacking energy: -67.054 Base-Backbone interact. energy: -0.529 local terms energy: -83.230758 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 8.294 (S_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: 68 Temperature: 1.350000 Total energy: -201.623927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.623927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.326606 (E_RNA) where: Base-Base interactions energy: -136.559 where: short stacking energy: -63.366 Base-Backbone interact. energy: -0.530 local terms energy: -71.238100 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -323.045221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.045221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.174512 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -81.322 Base-Backbone interact. energy: -0.275 local terms energy: -93.631211 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -19.070 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: 69 Temperature: 0.964286 Total energy: -316.149407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.149407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.673611 (E_RNA) where: Base-Base interactions energy: -223.640 where: short stacking energy: -97.459 Base-Backbone interact. energy: -0.556 local terms energy: -93.476894 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -298.042846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.042846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.128224 (E_RNA) where: Base-Base interactions energy: -204.343 where: short stacking energy: -77.151 Base-Backbone interact. energy: -0.592 local terms energy: -93.193251 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -16.642 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: 1 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -271.647504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.647504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.649166 (E_RNA) where: Base-Base interactions energy: -198.046 where: short stacking energy: -83.214 Base-Backbone interact. energy: -0.077 local terms energy: -73.526077 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -18.657 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: 7 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -231.155641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.155641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.504801 (E_RNA) where: Base-Base interactions energy: -156.085 where: short stacking energy: -55.300 Base-Backbone interact. energy: 0.740 local terms energy: -76.159281 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -2.751 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: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -229.199292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.199292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.840327 (E_RNA) where: Base-Base interactions energy: -151.941 where: short stacking energy: -58.786 Base-Backbone interact. energy: -2.301 local terms energy: -80.598459 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -195.755799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.755799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.407867 (E_RNA) where: Base-Base interactions energy: -137.421 where: short stacking energy: -63.374 Base-Backbone interact. energy: 1.149 local terms energy: -69.136351 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -205.980965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.980965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.690728 (E_RNA) where: Base-Base interactions energy: -135.629 where: short stacking energy: -50.023 Base-Backbone interact. energy: 0.212 local terms energy: -73.273800 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -13.235 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -319.304872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.304872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.371950 (E_RNA) where: Base-Base interactions energy: -223.831 where: short stacking energy: -95.365 Base-Backbone interact. energy: -0.560 local terms energy: -95.981251 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 1.067 (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: 5 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -320.502968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.502968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.612181 (E_RNA) where: Base-Base interactions energy: -231.604 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.220 local terms energy: -88.788172 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -19.254 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: 8 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -294.808717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.808717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.974286 (E_RNA) where: Base-Base interactions energy: -207.188 where: short stacking energy: -76.647 Base-Backbone interact. energy: -0.817 local terms energy: -86.969112 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -17.017 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: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -283.417193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.417193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.646685 (E_RNA) where: Base-Base interactions energy: -193.270 where: short stacking energy: -87.240 Base-Backbone interact. energy: -0.190 local terms energy: -90.187129 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -21.483 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: 6 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -247.574585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.574585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.496306 (E_RNA) where: Base-Base interactions energy: -174.616 where: short stacking energy: -60.330 Base-Backbone interact. energy: -0.272 local terms energy: -74.608722 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 1.922 (S_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: 70 Temperature: 1.221429 Total energy: -234.229459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.229459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.905238 (E_RNA) where: Base-Base interactions energy: -165.478 where: short stacking energy: -64.935 Base-Backbone interact. energy: -0.635 local terms energy: -68.791992 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -8.260 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -210.300731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.300731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.247114 (E_RNA) where: Base-Base interactions energy: -151.506 where: short stacking energy: -62.122 Base-Backbone interact. energy: -0.496 local terms energy: -61.245329 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 2.946 (S_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: 70 Temperature: 1.350000 Total energy: -226.211569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.211569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.598932 (E_RNA) where: Base-Base interactions energy: -149.276 where: short stacking energy: -64.588 Base-Backbone interact. energy: -0.958 local terms energy: -80.364159 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -327.913732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.913732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.053487 (E_RNA) where: Base-Base interactions energy: -236.358 where: short stacking energy: -99.788 Base-Backbone interact. energy: -0.964 local terms energy: -91.731309 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -318.751923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.751923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.751923 (E_RNA) where: Base-Base interactions energy: -229.961 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.164 local terms energy: -88.627440 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -304.773959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.773959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.834371 (E_RNA) where: Base-Base interactions energy: -217.066 where: short stacking energy: -88.971 Base-Backbone interact. energy: -0.430 local terms energy: -87.337562 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -20.681 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: 1 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -301.152434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.152434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.167459 (E_RNA) where: Base-Base interactions energy: -215.025 where: short stacking energy: -83.279 Base-Backbone interact. energy: 3.724 local terms energy: -89.865732 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -20.685 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: 71 Temperature: 1.157143 Total energy: -248.221771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.221771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.576584 (E_RNA) where: Base-Base interactions energy: -176.348 where: short stacking energy: -58.480 Base-Backbone interact. energy: 1.839 local terms energy: -76.067411 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 2.355 (S_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: 71 Temperature: 1.221429 Total energy: -250.006564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.006564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.275517 (E_RNA) where: Base-Base interactions energy: -173.661 where: short stacking energy: -66.758 Base-Backbone interact. energy: -1.248 local terms energy: -78.366471 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 3.269 (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: 7 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -225.016034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.016034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.444767 (E_RNA) where: Base-Base interactions energy: -148.449 where: short stacking energy: -59.488 Base-Backbone interact. energy: 0.292 local terms energy: -80.287533 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 3.429 (S_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: 71 Temperature: 1.350000 Total energy: -222.443967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.443967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.426619 (E_RNA) where: Base-Base interactions energy: -157.987 where: short stacking energy: -56.120 Base-Backbone interact. energy: -0.136 local terms energy: -67.302757 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -322.871044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.871044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.937611 (E_RNA) where: Base-Base interactions energy: -226.152 where: short stacking energy: -86.170 Base-Backbone interact. energy: -0.275 local terms energy: -96.510996 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -24.769 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: 2 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -314.298313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.298313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.553971 (E_RNA) where: Base-Base interactions energy: -225.334 where: short stacking energy: -89.893 Base-Backbone interact. energy: -0.240 local terms energy: -89.979468 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 1.256 (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: 1 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -305.227749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.227749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.415679 (E_RNA) where: Base-Base interactions energy: -223.883 where: short stacking energy: -87.879 Base-Backbone interact. energy: -0.102 local terms energy: -81.430441 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -20.246 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: 8 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -294.469429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.469429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.703802 (E_RNA) where: Base-Base interactions energy: -207.470 where: short stacking energy: -81.037 Base-Backbone interact. energy: -0.184 local terms energy: -87.050280 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -14.952 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: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -258.414763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.414763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.343440 (E_RNA) where: Base-Base interactions energy: -186.606 where: short stacking energy: -61.910 Base-Backbone interact. energy: -1.382 local terms energy: -72.356028 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 1.929 (S_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: 72 Temperature: 1.221429 Total energy: -255.038821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.038821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.858525 (E_RNA) where: Base-Base interactions energy: -190.582 where: short stacking energy: -73.254 Base-Backbone interact. energy: -0.427 local terms energy: -65.848904 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -231.919287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.919287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.728962 (E_RNA) where: Base-Base interactions energy: -166.878 where: short stacking energy: -54.296 Base-Backbone interact. energy: -0.195 local terms energy: -65.656102 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -183.098688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.098688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.855588 (E_RNA) where: Base-Base interactions energy: -142.516 where: short stacking energy: -49.236 Base-Backbone interact. energy: -0.328 local terms energy: -52.011994 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 11.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -334.239601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.239601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.339490 (E_RNA) where: Base-Base interactions energy: -238.393 where: short stacking energy: -100.076 Base-Backbone interact. energy: 0.138 local terms energy: -96.084658 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -21.863 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: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -319.611631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.611631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.747225 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.562 local terms energy: -91.442908 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -20.860 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: 2 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -309.466939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.466939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.518573 (E_RNA) where: Base-Base interactions energy: -214.286 where: short stacking energy: -92.678 Base-Backbone interact. energy: -0.427 local terms energy: -95.805889 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 1.052 (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: 8 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -278.411289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.411289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.546188 (E_RNA) where: Base-Base interactions energy: -197.586 where: short stacking energy: -75.148 Base-Backbone interact. energy: -0.080 local terms energy: -80.879815 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -12.980 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: 73 Temperature: 1.157143 Total energy: -264.722050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.722050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.138469 (E_RNA) where: Base-Base interactions energy: -179.759 where: short stacking energy: -64.606 Base-Backbone interact. energy: -1.314 local terms energy: -87.065083 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 3.416 (S_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: 73 Temperature: 1.221429 Total energy: -261.765460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.765460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.549261 (E_RNA) where: Base-Base interactions energy: -184.861 where: short stacking energy: -77.402 Base-Backbone interact. energy: 0.441 local terms energy: -79.129459 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -224.430254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.430254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.879071 (E_RNA) where: Base-Base interactions energy: -159.357 where: short stacking energy: -51.643 Base-Backbone interact. energy: -0.363 local terms energy: -65.159046 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.449 (S_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: 73 Temperature: 1.350000 Total energy: -172.153037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.153037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.773360 (E_RNA) where: Base-Base interactions energy: -115.567 where: short stacking energy: -40.629 Base-Backbone interact. energy: -0.042 local terms energy: -63.165109 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -331.210311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.210311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.312248 (E_RNA) where: Base-Base interactions energy: -232.652 where: short stacking energy: -91.898 Base-Backbone interact. energy: -0.046 local terms energy: -98.613973 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -21.360 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: 1 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -331.359489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.359489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.493704 (E_RNA) where: Base-Base interactions energy: -239.665 where: short stacking energy: -96.313 Base-Backbone interact. energy: 0.551 local terms energy: -92.380167 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -21.673 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: 2 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -296.293746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.293746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.364815 (E_RNA) where: Base-Base interactions energy: -213.031 where: short stacking energy: -89.961 Base-Backbone interact. energy: -0.169 local terms energy: -84.165157 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 1.071 (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: 8 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -279.218795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.218795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.303630 (E_RNA) where: Base-Base interactions energy: -195.604 where: short stacking energy: -71.525 Base-Backbone interact. energy: -1.103 local terms energy: -82.596771 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -16.184 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: 3 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -258.523286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.523286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.529082 (E_RNA) where: Base-Base interactions energy: -176.710 where: short stacking energy: -71.836 Base-Backbone interact. energy: -0.353 local terms energy: -82.465871 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 1.006 (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: 6 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -262.041587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.041587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.038504 (E_RNA) where: Base-Base interactions energy: -185.226 where: short stacking energy: -79.972 Base-Backbone interact. energy: -1.443 local terms energy: -77.370245 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -7.743 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -229.846327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.846327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.472586 (E_RNA) where: Base-Base interactions energy: -165.344 where: short stacking energy: -64.160 Base-Backbone interact. energy: 0.348 local terms energy: -65.477301 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.626 (S_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: 74 Temperature: 1.350000 Total energy: -172.716184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.716184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.733134 (E_RNA) where: Base-Base interactions energy: -128.991 where: short stacking energy: -45.030 Base-Backbone interact. energy: 0.982 local terms energy: -53.724791 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -3.319 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 9.017 (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: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -341.737982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.737982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.820547 (E_RNA) where: Base-Base interactions energy: -250.960 where: short stacking energy: -95.509 Base-Backbone interact. energy: -0.346 local terms energy: -90.514595 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -23.648 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: 1 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -325.535196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.535196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.565407 (E_RNA) where: Base-Base interactions energy: -235.422 where: short stacking energy: -91.326 Base-Backbone interact. energy: -0.041 local terms energy: -90.102495 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -18.421 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: 2 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -296.492771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.492771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.943564 (E_RNA) where: Base-Base interactions energy: -210.858 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.131 local terms energy: -86.953958 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 1.451 (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: 75 Temperature: 1.092857 Total energy: -270.689014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.689014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.751208 (E_RNA) where: Base-Base interactions energy: -190.601 where: short stacking energy: -72.251 Base-Backbone interact. energy: 0.136 local terms energy: -80.286155 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -14.504 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: 8 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -272.394941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.394941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.428314 (E_RNA) where: Base-Base interactions energy: -189.903 where: short stacking energy: -74.776 Base-Backbone interact. energy: -0.104 local terms energy: -82.421642 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -19.097 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -267.268412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.268412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.934050 (E_RNA) where: Base-Base interactions energy: -193.357 where: short stacking energy: -67.571 Base-Backbone interact. energy: -0.266 local terms energy: -84.311087 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 10.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -217.381919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.381919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.024619 (E_RNA) where: Base-Base interactions energy: -163.746 where: short stacking energy: -59.221 Base-Backbone interact. energy: -1.632 local terms energy: -53.646507 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -9.476 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 1.643 (S_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: 75 Temperature: 1.350000 Total energy: -165.520881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.520881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.321173 (E_RNA) where: Base-Base interactions energy: -106.037 where: short stacking energy: -47.074 Base-Backbone interact. energy: -0.996 local terms energy: -65.288109 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. 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: -324.475844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.475844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.534683 (E_RNA) where: Base-Base interactions energy: -233.491 where: short stacking energy: -93.257 Base-Backbone interact. energy: -0.209 local terms energy: -90.834564 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -18.438 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: 5 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -324.485608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.485608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.716921 (E_RNA) where: Base-Base interactions energy: -240.122 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.871 local terms energy: -83.723354 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -20.587 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -267.681732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.681732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.810103 (E_RNA) where: Base-Base interactions energy: -197.469 where: short stacking energy: -73.613 Base-Backbone interact. energy: -1.897 local terms energy: -68.443656 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -8.005 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -14.574 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: 76 Temperature: 1.092857 Total energy: -289.242053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.242053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.633665 (E_RNA) where: Base-Base interactions energy: -207.877 where: short stacking energy: -84.067 Base-Backbone interact. energy: -1.120 local terms energy: -81.636895 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 1.392 (S_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: 76 Temperature: 1.157143 Total energy: -261.744634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.744634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.210782 (E_RNA) where: Base-Base interactions energy: -187.669 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.575 local terms energy: -76.966662 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -263.181842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.181842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.315327 (E_RNA) where: Base-Base interactions energy: -185.132 where: short stacking energy: -67.410 Base-Backbone interact. energy: 0.237 local terms energy: -78.420074 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -13.631 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: 7 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -220.001542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.001542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.285483 (E_RNA) where: Base-Base interactions energy: -156.350 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.497 local terms energy: -63.438760 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -10.169 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -7.213 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: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -177.034608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.034608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.392530 (E_RNA) where: Base-Base interactions energy: -115.158 where: short stacking energy: -39.367 Base-Backbone interact. energy: 0.819 local terms energy: -71.053976 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. 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: -321.661666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.661666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.666953 (E_RNA) where: Base-Base interactions energy: -233.393 where: short stacking energy: -83.057 Base-Backbone interact. energy: -0.204 local terms energy: -88.069824 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -16.431 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: 5 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -330.495757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.495757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.705146 (E_RNA) where: Base-Base interactions energy: -235.534 where: short stacking energy: -93.715 Base-Backbone interact. energy: -1.011 local terms energy: -94.160566 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -21.407 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: 77 Temperature: 1.028571 Total energy: -283.710562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.710562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.762925 (E_RNA) where: Base-Base interactions energy: -212.255 where: short stacking energy: -84.463 Base-Backbone interact. energy: 3.488 local terms energy: -74.995665 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -19.268 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: 77 Temperature: 1.092857 Total energy: -272.135211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.135211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.464486 (E_RNA) where: Base-Base interactions energy: -200.681 where: short stacking energy: -68.075 Base-Backbone interact. energy: -1.837 local terms energy: -69.947004 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -15.263 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: 77 Temperature: 1.157143 Total energy: -269.451528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.451528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.749420 (E_RNA) where: Base-Base interactions energy: -189.171 where: short stacking energy: -71.367 Base-Backbone interact. energy: -0.667 local terms energy: -81.911353 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -281.468558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.468558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.543367 (E_RNA) where: Base-Base interactions energy: -200.776 where: short stacking energy: -67.869 Base-Backbone interact. energy: -0.457 local terms energy: -80.310783 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -11.069 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: 7 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -228.373968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.373968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.356113 (E_RNA) where: Base-Base interactions energy: -154.872 where: short stacking energy: -61.387 Base-Backbone interact. energy: -0.189 local terms energy: -74.295223 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -13.219 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -164.781760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.781760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.198102 (E_RNA) where: Base-Base interactions energy: -113.506 where: short stacking energy: -45.220 Base-Backbone interact. energy: -0.262 local terms energy: -54.430365 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 3.416 (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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -331.361498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.361498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.422705 (E_RNA) where: Base-Base interactions energy: -234.404 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.231 local terms energy: -96.787351 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -20.274 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: 1 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -322.492971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.492971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.622617 (E_RNA) where: Base-Base interactions energy: -234.329 where: short stacking energy: -82.592 Base-Backbone interact. energy: -2.969 local terms energy: -85.324688 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -19.079 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: 3 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -293.932176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.932176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.965483 (E_RNA) where: Base-Base interactions energy: -209.036 where: short stacking energy: -75.368 Base-Backbone interact. energy: -0.097 local terms energy: -84.832805 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -12.193 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: 6 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -280.068045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.068045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.429831 (E_RNA) where: Base-Base interactions energy: -206.370 where: short stacking energy: -69.699 Base-Backbone interact. energy: -0.127 local terms energy: -73.933656 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -15.103 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -281.356753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.356753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.407889 (E_RNA) where: Base-Base interactions energy: -206.768 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.336 local terms energy: -74.303787 where: bonds (distance) C4'-P energy: -9.947 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -18.968 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: 78 Temperature: 1.221429 Total energy: -303.238754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.238754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.053900 (E_RNA) where: Base-Base interactions energy: -226.182 where: short stacking energy: -93.018 Base-Backbone interact. energy: -0.428 local terms energy: -78.444080 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -230.557933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.557933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.713331 (E_RNA) where: Base-Base interactions energy: -160.370 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.029 local terms energy: -76.314035 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -10.412 Dist. restrs. and SS energy: 6.155 (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: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -175.631239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.631239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.823225 (E_RNA) where: Base-Base interactions energy: -128.416 where: short stacking energy: -48.891 Base-Backbone interact. energy: 1.941 local terms energy: -55.348697 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -8.964 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 6.192 (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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -341.064411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.064411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.240037 (E_RNA) where: Base-Base interactions energy: -247.555 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.215 local terms energy: -93.470379 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -19.492 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: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -312.448562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.448562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.590402 (E_RNA) where: Base-Base interactions energy: -221.361 where: short stacking energy: -81.261 Base-Backbone interact. energy: -0.908 local terms energy: -90.321201 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -16.160 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: 3 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -269.255932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.255932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.313494 (E_RNA) where: Base-Base interactions energy: -193.325 where: short stacking energy: -80.245 Base-Backbone interact. energy: 1.386 local terms energy: -77.374179 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -9.122 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: 8 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -287.560823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.560823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.662457 (E_RNA) where: Base-Base interactions energy: -213.323 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.325 local terms energy: -74.014369 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -8.635 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -20.006 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: 6 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -272.443464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.443464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.531710 (E_RNA) where: Base-Base interactions energy: -201.184 where: short stacking energy: -72.985 Base-Backbone interact. energy: -0.836 local terms energy: -70.511556 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -17.625 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: 2 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -282.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.182966 (E_RNA) where: Base-Base interactions energy: -201.956 where: short stacking energy: -87.182 Base-Backbone interact. energy: 2.197 local terms energy: -85.424553 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -212.297025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.297025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.223360 (E_RNA) where: Base-Base interactions energy: -155.083 where: short stacking energy: -58.379 Base-Backbone interact. energy: -0.628 local terms energy: -57.513192 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -4.646 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -161.129076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.129076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.338860 (E_RNA) where: Base-Base interactions energy: -118.167 where: short stacking energy: -39.059 Base-Backbone interact. energy: -0.756 local terms energy: -46.415877 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -327.485984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.485984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.669594 (E_RNA) where: Base-Base interactions energy: -231.297 where: short stacking energy: -92.627 Base-Backbone interact. energy: -0.600 local terms energy: -95.772387 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -22.533 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: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -317.573879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.573879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.629150 (E_RNA) where: Base-Base interactions energy: -228.608 where: short stacking energy: -83.065 Base-Backbone interact. energy: -0.871 local terms energy: -88.150613 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -18.901 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: 8 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -293.723427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.723427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.099527 (E_RNA) where: Base-Base interactions energy: -207.072 where: short stacking energy: -86.668 Base-Backbone interact. energy: 0.713 local terms energy: -87.741064 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -21.500 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -260.456908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.456908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.080294 (E_RNA) where: Base-Base interactions energy: -179.293 where: short stacking energy: -70.434 Base-Backbone interact. energy: -0.159 local terms energy: -81.627507 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -270.392892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.392892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.786020 (E_RNA) where: Base-Base interactions energy: -191.184 where: short stacking energy: -86.885 Base-Backbone interact. energy: -0.338 local terms energy: -81.263865 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 2.393 (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: 6 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -253.935566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.935566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.209113 (E_RNA) where: Base-Base interactions energy: -186.162 where: short stacking energy: -61.859 Base-Backbone interact. energy: -0.588 local terms energy: -67.459052 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -13.333 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -182.608441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.608441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.871569 (E_RNA) where: Base-Base interactions energy: -126.025 where: short stacking energy: -41.454 Base-Backbone interact. energy: 0.584 local terms energy: -61.430911 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 4.263 (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: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -214.136539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.136539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.556510 (E_RNA) where: Base-Base interactions energy: -142.607 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.119 local terms energy: -71.830654 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -7.150 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -326.037544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.037544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.165628 (E_RNA) where: Base-Base interactions energy: -229.460 where: short stacking energy: -96.172 Base-Backbone interact. energy: 0.148 local terms energy: -96.853963 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -22.907 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -314.616136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.616136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.720143 (E_RNA) where: Base-Base interactions energy: -223.572 where: short stacking energy: -95.513 Base-Backbone interact. energy: -0.837 local terms energy: -90.311634 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -22.109 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: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -301.498583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.498583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.570697 (E_RNA) where: Base-Base interactions energy: -210.601 where: short stacking energy: -84.300 Base-Backbone interact. energy: 2.044 local terms energy: -93.014313 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -18.203 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -284.078452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.078452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.777368 (E_RNA) where: Base-Base interactions energy: -203.607 where: short stacking energy: -83.535 Base-Backbone interact. energy: -0.765 local terms energy: -81.405204 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 1.699 (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: 3 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -252.707086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.707086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.914311 (E_RNA) where: Base-Base interactions energy: -175.743 where: short stacking energy: -67.816 Base-Backbone interact. energy: -0.541 local terms energy: -76.630292 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -17.739 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -248.731510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.731510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.491331 (E_RNA) where: Base-Base interactions energy: -165.552 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.041 local terms energy: -84.898636 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 1.760 (S_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: 81 Temperature: 1.285714 Total energy: -173.032829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.032829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.765979 (E_RNA) where: Base-Base interactions energy: -108.470 where: short stacking energy: -43.347 Base-Backbone interact. energy: -0.683 local terms energy: -69.613326 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -216.884213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.884213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.105293 (E_RNA) where: Base-Base interactions energy: -147.099 where: short stacking energy: -50.022 Base-Backbone interact. energy: -1.548 local terms energy: -71.457442 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: 3.221 (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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -318.551460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.551460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.575970 (E_RNA) where: Base-Base interactions energy: -227.257 where: short stacking energy: -94.322 Base-Backbone interact. energy: -0.748 local terms energy: -90.571922 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -23.743 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -316.644893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.644893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.713512 (E_RNA) where: Base-Base interactions energy: -225.860 where: short stacking energy: -90.330 Base-Backbone interact. energy: -0.837 local terms energy: -90.016803 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -21.754 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: 1 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -308.744572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.744572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.807997 (E_RNA) where: Base-Base interactions energy: -228.273 where: short stacking energy: -81.239 Base-Backbone interact. energy: 1.907 local terms energy: -82.442049 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -16.773 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -290.053296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.053296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.664061 (E_RNA) where: Base-Base interactions energy: -210.813 where: short stacking energy: -94.468 Base-Backbone interact. energy: 1.052 local terms energy: -82.902234 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 2.611 (S_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: 82 Temperature: 1.157143 Total energy: -243.480300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.480300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.988179 (E_RNA) where: Base-Base interactions energy: -173.146 where: short stacking energy: -67.812 Base-Backbone interact. energy: -2.171 local terms energy: -68.671911 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -14.502 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -248.628336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.628336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.703545 (E_RNA) where: Base-Base interactions energy: -172.910 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.124 local terms energy: -75.669250 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -14.498 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: 7 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -240.705584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.705584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.050308 (E_RNA) where: Base-Base interactions energy: -167.270 where: short stacking energy: -60.852 Base-Backbone interact. energy: 0.257 local terms energy: -74.036961 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -13.218 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: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -180.109318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.109318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.712335 (E_RNA) where: Base-Base interactions energy: -122.394 where: short stacking energy: -41.035 Base-Backbone interact. energy: -0.787 local terms energy: -60.531401 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 3.603 (S_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: 83 Temperature: 0.900000 Total energy: -311.468274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.468274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.683817 (E_RNA) where: Base-Base interactions energy: -214.328 where: short stacking energy: -95.924 Base-Backbone interact. energy: -0.375 local terms energy: -96.980904 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -22.141 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: 1 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -321.588891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.588891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.623924 (E_RNA) where: Base-Base interactions energy: -231.016 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.897 local terms energy: -89.710511 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -18.398 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: 83 Temperature: 1.028571 Total energy: -302.896923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.896923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.949197 (E_RNA) where: Base-Base interactions energy: -213.727 where: short stacking energy: -85.403 Base-Backbone interact. energy: -0.681 local terms energy: -88.540807 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -19.937 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: 83 Temperature: 1.092857 Total energy: -282.909083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.909083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.402347 (E_RNA) where: Base-Base interactions energy: -206.201 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.279 local terms energy: -78.922337 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 2.493 (S_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: 83 Temperature: 1.157143 Total energy: -255.376688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.376688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.566989 (E_RNA) where: Base-Base interactions energy: -178.022 where: short stacking energy: -66.844 Base-Backbone interact. energy: -1.224 local terms energy: -79.321330 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -238.541325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.541325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.566271 (E_RNA) where: Base-Base interactions energy: -165.751 where: short stacking energy: -55.157 Base-Backbone interact. energy: -1.116 local terms energy: -71.698576 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -14.634 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: 3 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -235.637013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.637013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.929453 (E_RNA) where: Base-Base interactions energy: -157.438 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.351 local terms energy: -78.140468 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -12.862 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -174.710334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.710334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.771745 (E_RNA) where: Base-Base interactions energy: -121.318 where: short stacking energy: -51.008 Base-Backbone interact. energy: 4.283 local terms energy: -65.737093 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 8.061 (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: 84 Temperature: 0.900000 Total energy: -316.747934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.747934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.941883 (E_RNA) where: Base-Base interactions energy: -222.700 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.767 local terms energy: -93.474566 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -19.308 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: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -313.736582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.736582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.811572 (E_RNA) where: Base-Base interactions energy: -223.880 where: short stacking energy: -88.292 Base-Backbone interact. energy: -0.469 local terms energy: -89.463096 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -23.111 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: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -323.973942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.973942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.472184 (E_RNA) where: Base-Base interactions energy: -231.264 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.142 local terms energy: -93.065921 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -23.892 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: 2 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -270.435826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.435826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.812791 (E_RNA) where: Base-Base interactions energy: -184.531 where: short stacking energy: -74.457 Base-Backbone interact. energy: -1.030 local terms energy: -87.252394 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 2.377 (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: 7 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -250.996183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.996183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.272332 (E_RNA) where: Base-Base interactions energy: -177.507 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.886 local terms energy: -72.878704 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -7.969 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -234.589583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.589583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.329282 (E_RNA) where: Base-Base interactions energy: -159.610 where: short stacking energy: -61.261 Base-Backbone interact. energy: -1.245 local terms energy: -77.474007 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 3.740 (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: 3 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -252.616228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.616228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.817862 (E_RNA) where: Base-Base interactions energy: -183.274 where: short stacking energy: -65.010 Base-Backbone interact. energy: 2.901 local terms energy: -72.444596 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -13.584 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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -195.253527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.253527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.524388 (E_RNA) where: Base-Base interactions energy: -145.038 where: short stacking energy: -50.060 Base-Backbone interact. energy: 1.555 local terms energy: -53.041142 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -3.073 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. 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: -316.393207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.393207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.733212 (E_RNA) where: Base-Base interactions energy: -224.699 where: short stacking energy: -84.765 Base-Backbone interact. energy: -0.302 local terms energy: -91.732774 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -17.155 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -324.069684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.069684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.135909 (E_RNA) where: Base-Base interactions energy: -231.964 where: short stacking energy: -90.828 Base-Backbone interact. energy: -0.297 local terms energy: -91.874876 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -23.637 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: 8 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -313.716808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.716808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.968632 (E_RNA) where: Base-Base interactions energy: -227.674 where: short stacking energy: -99.292 Base-Backbone interact. energy: -0.268 local terms energy: -86.026597 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -23.333 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: 7 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -250.197215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.197215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.608331 (E_RNA) where: Base-Base interactions energy: -173.692 where: short stacking energy: -56.597 Base-Backbone interact. energy: 2.495 local terms energy: -79.411346 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -12.686 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: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -262.002798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.002798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.656698 (E_RNA) where: Base-Base interactions energy: -181.589 where: short stacking energy: -70.306 Base-Backbone interact. energy: -1.338 local terms energy: -83.729629 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -250.452719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.452719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.579705 (E_RNA) where: Base-Base interactions energy: -178.987 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.509 local terms energy: -71.083575 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -16.101 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -248.788859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.788859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.153078 (E_RNA) where: Base-Base interactions energy: -180.056 where: short stacking energy: -68.538 Base-Backbone interact. energy: -0.176 local terms energy: -72.921197 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 4.364 (S_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: 85 Temperature: 1.350000 Total energy: -197.550433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.550433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.372993 (E_RNA) where: Base-Base interactions energy: -135.461 where: short stacking energy: -49.364 Base-Backbone interact. energy: 0.658 local terms energy: -67.569819 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -332.926492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.926492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.046634 (E_RNA) where: Base-Base interactions energy: -235.768 where: short stacking energy: -91.862 Base-Backbone interact. energy: 1.521 local terms energy: -98.799174 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -24.706 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: 1 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -305.592701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.592701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.768366 (E_RNA) where: Base-Base interactions energy: -226.101 where: short stacking energy: -84.513 Base-Backbone interact. energy: -0.259 local terms energy: -79.408198 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -17.621 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: 86 Temperature: 1.028571 Total energy: -308.845689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.845689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.034949 (E_RNA) where: Base-Base interactions energy: -213.210 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.148 local terms energy: -95.677114 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -24.986 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: 7 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -249.756664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.756664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.789860 (E_RNA) where: Base-Base interactions energy: -176.325 where: short stacking energy: -64.190 Base-Backbone interact. energy: -1.142 local terms energy: -72.323186 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -13.431 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: 2 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -265.557544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.557544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.791724 (E_RNA) where: Base-Base interactions energy: -196.588 where: short stacking energy: -74.776 Base-Backbone interact. energy: -0.457 local terms energy: -70.747602 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 2.234 (S_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: 86 Temperature: 1.221429 Total energy: -264.673288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.673288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.680298 (E_RNA) where: Base-Base interactions energy: -194.792 where: short stacking energy: -73.685 Base-Backbone interact. energy: -0.235 local terms energy: -69.652481 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -15.119 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: 6 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -243.130370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.130370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.553305 (E_RNA) where: Base-Base interactions energy: -171.971 where: short stacking energy: -60.264 Base-Backbone interact. energy: -0.433 local terms energy: -72.149109 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 1.423 (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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -232.407187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.407187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.544386 (E_RNA) where: Base-Base interactions energy: -174.094 where: short stacking energy: -64.805 Base-Backbone interact. energy: -0.080 local terms energy: -58.370501 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -5.224 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -330.821484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.821484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.910335 (E_RNA) where: Base-Base interactions energy: -236.560 where: short stacking energy: -99.703 Base-Backbone interact. energy: -0.731 local terms energy: -93.619112 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -24.152 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: 8 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -318.201752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.201752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.265405 (E_RNA) where: Base-Base interactions energy: -222.675 where: short stacking energy: -82.553 Base-Backbone interact. energy: -0.354 local terms energy: -95.236075 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -21.389 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: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -302.809611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.809611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.008575 (E_RNA) where: Base-Base interactions energy: -219.231 where: short stacking energy: -87.035 Base-Backbone interact. energy: -0.148 local terms energy: -83.630326 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -17.350 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: 2 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -255.510342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.510342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.876012 (E_RNA) where: Base-Base interactions energy: -173.961 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.457 local terms energy: -82.458414 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 1.366 (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: 87 Temperature: 1.157143 Total energy: -268.513178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.513178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.788096 (E_RNA) where: Base-Base interactions energy: -203.365 where: short stacking energy: -85.493 Base-Backbone interact. energy: 0.695 local terms energy: -66.118007 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -11.910 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: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -251.158760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.158760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.007192 (E_RNA) where: Base-Base interactions energy: -171.261 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.519 local terms energy: -80.227460 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -14.900 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -248.946426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.946426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.975353 (E_RNA) where: Base-Base interactions energy: -177.398 where: short stacking energy: -63.514 Base-Backbone interact. energy: 0.503 local terms energy: -72.081045 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -10.810 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -221.049511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.049511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.139198 (E_RNA) where: Base-Base interactions energy: -155.617 where: short stacking energy: -54.682 Base-Backbone interact. energy: -0.956 local terms energy: -64.565497 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -5.837 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: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -339.206079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.206079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.345958 (E_RNA) where: Base-Base interactions energy: -246.241 where: short stacking energy: -97.038 Base-Backbone interact. energy: -0.479 local terms energy: -92.626039 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -22.546 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: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -317.919177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.919177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.964742 (E_RNA) where: Base-Base interactions energy: -226.874 where: short stacking energy: -84.183 Base-Backbone interact. energy: -0.386 local terms energy: -90.703852 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -17.064 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: 1 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -303.602934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.602934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.679006 (E_RNA) where: Base-Base interactions energy: -221.334 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.293 local terms energy: -82.051261 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -17.773 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -259.321383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.321383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.668384 (E_RNA) where: Base-Base interactions energy: -176.994 where: short stacking energy: -61.451 Base-Backbone interact. energy: -0.575 local terms energy: -83.099361 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 1.347 (S_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: 88 Temperature: 1.157143 Total energy: -241.143119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.143119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.824573 (E_RNA) where: Base-Base interactions energy: -163.787 where: short stacking energy: -55.849 Base-Backbone interact. energy: -0.775 local terms energy: -79.262471 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -266.519938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.519938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.612587 (E_RNA) where: Base-Base interactions energy: -184.049 where: short stacking energy: -69.351 Base-Backbone interact. energy: -1.028 local terms energy: -81.535341 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -9.444 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: 88 Temperature: 1.285714 Total energy: -264.912350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.912350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.124322 (E_RNA) where: Base-Base interactions energy: -183.914 where: short stacking energy: -72.439 Base-Backbone interact. energy: -0.200 local terms energy: -81.010437 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -17.721 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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -214.793636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.793636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.210287 (E_RNA) where: Base-Base interactions energy: -150.920 where: short stacking energy: -49.228 Base-Backbone interact. energy: -0.191 local terms energy: -64.098642 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -8.624 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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -328.307819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.307819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.498290 (E_RNA) where: Base-Base interactions energy: -240.985 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.337 local terms energy: -87.176238 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -21.362 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: 8 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -302.469679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.469679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.172203 (E_RNA) where: Base-Base interactions energy: -225.663 where: short stacking energy: -83.451 Base-Backbone interact. energy: -0.551 local terms energy: -76.957787 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -19.310 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: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -273.498867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.498867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.574296 (E_RNA) where: Base-Base interactions energy: -193.054 where: short stacking energy: -71.145 Base-Backbone interact. energy: -0.727 local terms energy: -79.793099 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -8.977 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: 6 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -231.143435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.143435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.695605 (E_RNA) where: Base-Base interactions energy: -153.019 where: short stacking energy: -57.725 Base-Backbone interact. energy: 1.327 local terms energy: -81.004416 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 1.552 (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: 2 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -254.786095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.786095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.733339 (E_RNA) where: Base-Base interactions energy: -183.602 where: short stacking energy: -64.501 Base-Backbone interact. energy: -0.388 local terms energy: -72.743147 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 1.947 (S_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: 89 Temperature: 1.221429 Total energy: -264.784039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.784039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.859550 (E_RNA) where: Base-Base interactions energy: -179.909 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.344 local terms energy: -84.606801 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -17.382 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: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -242.760176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.760176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.910917 (E_RNA) where: Base-Base interactions energy: -170.809 where: short stacking energy: -58.808 Base-Backbone interact. energy: -1.426 local terms energy: -70.675589 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -8.087 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: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -207.426164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.426164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.960631 (E_RNA) where: Base-Base interactions energy: -151.101 where: short stacking energy: -53.968 Base-Backbone interact. energy: 2.708 local terms energy: -59.567809 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -9.890 flat angles C4'-P-C4' energy: -9.791 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -9.355 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: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -327.315252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.315252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.378142 (E_RNA) where: Base-Base interactions energy: -232.954 where: short stacking energy: -86.430 Base-Backbone interact. energy: -0.830 local terms energy: -93.593552 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -20.934 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: 8 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -312.752633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.752633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.968557 (E_RNA) where: Base-Base interactions energy: -230.121 where: short stacking energy: -86.041 Base-Backbone interact. energy: -0.821 local terms energy: -82.027026 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -21.454 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -273.383517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.383517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.408837 (E_RNA) where: Base-Base interactions energy: -198.700 where: short stacking energy: -77.329 Base-Backbone interact. energy: -0.556 local terms energy: -74.153453 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -11.010 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: 6 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -253.219495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.219495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.070387 (E_RNA) where: Base-Base interactions energy: -182.795 where: short stacking energy: -66.314 Base-Backbone interact. energy: -1.089 local terms energy: -70.186498 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -3.398 tors. eta vs tors. theta energy: -14.517 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -258.434413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.434413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.447627 (E_RNA) where: Base-Base interactions energy: -177.966 where: short stacking energy: -65.407 Base-Backbone interact. energy: -0.451 local terms energy: -80.029906 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -15.830 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: 2 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -228.431548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.431548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.169688 (E_RNA) where: Base-Base interactions energy: -166.250 where: short stacking energy: -62.965 Base-Backbone interact. energy: -0.216 local terms energy: -64.704146 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -242.567988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.567988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.754046 (E_RNA) where: Base-Base interactions energy: -167.393 where: short stacking energy: -60.819 Base-Backbone interact. energy: -0.308 local terms energy: -75.052470 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -9.632 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -224.324560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.324560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.933411 (E_RNA) where: Base-Base interactions energy: -157.838 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.791 local terms energy: -67.304478 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -327.974113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.974113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.059931 (E_RNA) where: Base-Base interactions energy: -239.374 where: short stacking energy: -85.772 Base-Backbone interact. energy: -0.977 local terms energy: -87.708608 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -20.139 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: 8 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -320.634047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.634047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.835737 (E_RNA) where: Base-Base interactions energy: -228.990 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.117 local terms energy: -91.728651 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -19.733 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -280.463326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.463326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.544671 (E_RNA) where: Base-Base interactions energy: -209.257 where: short stacking energy: -78.023 Base-Backbone interact. energy: -0.354 local terms energy: -70.934015 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -12.757 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: 3 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -260.357300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.357300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.579991 (E_RNA) where: Base-Base interactions energy: -167.201 where: short stacking energy: -63.931 Base-Backbone interact. energy: 0.291 local terms energy: -93.670398 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -19.741 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -241.947965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.947965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.776452 (E_RNA) where: Base-Base interactions energy: -171.394 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.647 local terms energy: -70.735741 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -265.374297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.374297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.376488 (E_RNA) where: Base-Base interactions energy: -192.963 where: short stacking energy: -71.763 Base-Backbone interact. energy: -0.552 local terms energy: -71.861651 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -13.827 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -223.153128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.153128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.949368 (E_RNA) where: Base-Base interactions energy: -147.129 where: short stacking energy: -62.227 Base-Backbone interact. energy: -0.640 local terms energy: -83.180634 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 7.796 (S_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: 91 Temperature: 1.350000 Total energy: -226.930835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.930835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.659359 (E_RNA) where: Base-Base interactions energy: -160.819 where: short stacking energy: -57.511 Base-Backbone interact. energy: 2.184 local terms energy: -70.024788 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 1.729 (S_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: 92 Temperature: 0.900000 Total energy: -317.982426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.982426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.996901 (E_RNA) where: Base-Base interactions energy: -219.211 where: short stacking energy: -85.299 Base-Backbone interact. energy: -0.405 local terms energy: -98.381004 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -22.235 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: 5 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -322.280064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.280064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.533311 (E_RNA) where: Base-Base interactions energy: -234.786 where: short stacking energy: -93.628 Base-Backbone interact. energy: -0.553 local terms energy: -87.194900 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -21.018 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: 1 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -292.331908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.331908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.433504 (E_RNA) where: Base-Base interactions energy: -215.477 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.435 local terms energy: -76.521521 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -15.102 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: 3 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -269.069625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.069625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.385254 (E_RNA) where: Base-Base interactions energy: -182.543 where: short stacking energy: -70.000 Base-Backbone interact. energy: 0.286 local terms energy: -87.128356 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -16.610 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: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -272.969696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.969696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.237168 (E_RNA) where: Base-Base interactions energy: -193.797 where: short stacking energy: -72.379 Base-Backbone interact. energy: 0.827 local terms energy: -80.266717 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -14.774 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: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -237.549219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.549219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.809023 (E_RNA) where: Base-Base interactions energy: -171.494 where: short stacking energy: -70.446 Base-Backbone interact. energy: 0.699 local terms energy: -70.014101 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 3.260 (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: 4 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -227.263360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.263360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.270039 (E_RNA) where: Base-Base interactions energy: -161.865 where: short stacking energy: -56.846 Base-Backbone interact. energy: -0.743 local terms energy: -65.661194 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 1.007 (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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -222.051237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.051237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.185323 (E_RNA) where: Base-Base interactions energy: -153.498 where: short stacking energy: -62.178 Base-Backbone interact. energy: -0.908 local terms energy: -75.778854 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 8.134 (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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -338.986583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.986583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.018801 (E_RNA) where: Base-Base interactions energy: -240.350 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.362 local terms energy: -98.307126 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -23.694 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: 5 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -329.362010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.362010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.419376 (E_RNA) where: Base-Base interactions energy: -239.430 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.301 local terms energy: -89.687575 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -22.630 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: 1 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -297.545087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.545087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.624569 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -80.975 Base-Backbone interact. energy: -0.470 local terms energy: -84.877110 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -16.539 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: 3 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -272.361464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.361464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.444941 (E_RNA) where: Base-Base interactions energy: -198.298 where: short stacking energy: -77.650 Base-Backbone interact. energy: -0.077 local terms energy: -74.070304 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -16.182 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: 7 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -259.068230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.068230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.284707 (E_RNA) where: Base-Base interactions energy: -180.697 where: short stacking energy: -74.439 Base-Backbone interact. energy: -0.295 local terms energy: -78.293254 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -17.738 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -234.540240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.540240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.139353 (E_RNA) where: Base-Base interactions energy: -168.799 where: short stacking energy: -70.516 Base-Backbone interact. energy: -0.376 local terms energy: -68.964214 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 3.599 (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: 93 Temperature: 1.285714 Total energy: -213.658683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.658683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.004486 (E_RNA) where: Base-Base interactions energy: -149.274 where: short stacking energy: -58.396 Base-Backbone interact. energy: -0.244 local terms energy: -65.487050 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -3.357 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 1.346 (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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -190.572226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.572226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.370418 (E_RNA) where: Base-Base interactions energy: -138.162 where: short stacking energy: -43.847 Base-Backbone interact. energy: -2.281 local terms energy: -57.927514 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 7.798 (S_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: 94 Temperature: 0.900000 Total energy: -320.693370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.693370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.070874 (E_RNA) where: Base-Base interactions energy: -230.078 where: short stacking energy: -93.154 Base-Backbone interact. energy: -0.445 local terms energy: -90.547657 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -22.580 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: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -334.743928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.743928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.794681 (E_RNA) where: Base-Base interactions energy: -243.212 where: short stacking energy: -91.906 Base-Backbone interact. energy: 0.858 local terms energy: -92.440941 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -21.822 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: 94 Temperature: 1.028571 Total energy: -286.331892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.331892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.366592 (E_RNA) where: Base-Base interactions energy: -202.306 where: short stacking energy: -85.992 Base-Backbone interact. energy: -1.355 local terms energy: -82.705263 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -20.297 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: 1 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -305.248573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.248573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.328216 (E_RNA) where: Base-Base interactions energy: -219.651 where: short stacking energy: -91.312 Base-Backbone interact. energy: 0.007 local terms energy: -85.684471 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -17.434 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: 7 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -265.178818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.178818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.178818 (E_RNA) where: Base-Base interactions energy: -187.751 where: short stacking energy: -68.834 Base-Backbone interact. energy: -1.167 local terms energy: -76.260113 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -246.090487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.090487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.275953 (E_RNA) where: Base-Base interactions energy: -172.840 where: short stacking energy: -66.478 Base-Backbone interact. energy: -0.282 local terms energy: -75.153743 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -217.817783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.817783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.220287 (E_RNA) where: Base-Base interactions energy: -156.137 where: short stacking energy: -53.732 Base-Backbone interact. energy: 3.424 local terms energy: -68.507253 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -230.738534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.738534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.928537 (E_RNA) where: Base-Base interactions energy: -164.636 where: short stacking energy: -56.461 Base-Backbone interact. energy: -1.147 local terms energy: -69.145165 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 4.190 (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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -318.428581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.428581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.558651 (E_RNA) where: Base-Base interactions energy: -225.730 where: short stacking energy: -84.121 Base-Backbone interact. energy: -0.495 local terms energy: -92.333648 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -19.575 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: 5 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -306.807470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.807470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.958306 (E_RNA) where: Base-Base interactions energy: -217.829 where: short stacking energy: -75.599 Base-Backbone interact. energy: -1.094 local terms energy: -88.036083 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -17.174 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: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -286.055329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.055329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.366487 (E_RNA) where: Base-Base interactions energy: -195.715 where: short stacking energy: -84.857 Base-Backbone interact. energy: -0.001 local terms energy: -90.650831 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -20.367 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: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -298.331927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.331927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.370520 (E_RNA) where: Base-Base interactions energy: -210.971 where: short stacking energy: -79.553 Base-Backbone interact. energy: -0.075 local terms energy: -87.324180 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -16.403 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -262.124728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.124728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.632177 (E_RNA) where: Base-Base interactions energy: -187.213 where: short stacking energy: -71.269 Base-Backbone interact. energy: -0.674 local terms energy: -74.745818 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -9.889 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -224.786733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.786733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.650086 (E_RNA) where: Base-Base interactions energy: -161.827 where: short stacking energy: -62.542 Base-Backbone interact. energy: -0.252 local terms energy: -66.571049 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 3.863 (S_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: 95 Temperature: 1.285714 Total energy: -220.246461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.246461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.674569 (E_RNA) where: Base-Base interactions energy: -162.020 where: short stacking energy: -63.126 Base-Backbone interact. energy: 1.531 local terms energy: -62.185793 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -230.111051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.111051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.079769 (E_RNA) where: Base-Base interactions energy: -166.149 where: short stacking energy: -61.537 Base-Backbone interact. energy: 1.607 local terms energy: -70.537924 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 4.969 (S_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: 96 Temperature: 0.900000 Total energy: -320.450315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.450315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.782804 (E_RNA) where: Base-Base interactions energy: -227.357 where: short stacking energy: -95.583 Base-Backbone interact. energy: -0.409 local terms energy: -93.016557 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -21.085 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -320.226354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.226354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.339653 (E_RNA) where: Base-Base interactions energy: -229.093 where: short stacking energy: -86.083 Base-Backbone interact. energy: -1.202 local terms energy: -90.044614 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -20.064 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: 1 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -283.946004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.946004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.102833 (E_RNA) where: Base-Base interactions energy: -208.041 where: short stacking energy: -85.580 Base-Backbone interact. energy: -0.694 local terms energy: -75.368640 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -17.927 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: 96 Temperature: 1.092857 Total energy: -273.962543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.962543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.967750 (E_RNA) where: Base-Base interactions energy: -197.077 where: short stacking energy: -84.433 Base-Backbone interact. energy: 0.154 local terms energy: -77.044420 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -17.106 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: 6 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -243.628089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.628089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.435861 (E_RNA) where: Base-Base interactions energy: -162.738 where: short stacking energy: -69.371 Base-Backbone interact. energy: 0.680 local terms energy: -83.377671 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 1.808 (S_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: 1.221429 Total energy: -242.077434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.077434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.133160 (E_RNA) where: Base-Base interactions energy: -172.234 where: short stacking energy: -65.703 Base-Backbone interact. energy: -0.974 local terms energy: -68.924780 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -10.396 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: 2 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -246.825703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.825703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.854547 (E_RNA) where: Base-Base interactions energy: -179.997 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.443 local terms energy: -71.414478 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 5.029 (S_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: 96 Temperature: 1.350000 Total energy: -206.843238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.843238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.943640 (E_RNA) where: Base-Base interactions energy: -146.858 where: short stacking energy: -54.035 Base-Backbone interact. energy: -0.266 local terms energy: -61.820144 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 2.100 (S_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: 97 Temperature: 0.900000 Total energy: -335.245992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.245992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.262036 (E_RNA) where: Base-Base interactions energy: -238.244 where: short stacking energy: -95.643 Base-Backbone interact. energy: -0.249 local terms energy: -96.769253 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -25.688 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: 5 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -322.135564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.135564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.176540 (E_RNA) where: Base-Base interactions energy: -221.448 where: short stacking energy: -79.938 Base-Backbone interact. energy: -0.430 local terms energy: -100.298046 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -19.184 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: 1 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -284.594178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.594178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.729230 (E_RNA) where: Base-Base interactions energy: -194.599 where: short stacking energy: -74.651 Base-Backbone interact. energy: -1.357 local terms energy: -88.772856 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -16.190 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: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -272.392526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.392526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.526410 (E_RNA) where: Base-Base interactions energy: -201.485 where: short stacking energy: -79.134 Base-Backbone interact. energy: -0.019 local terms energy: -71.023095 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -16.671 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: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -241.640416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.640416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.015764 (E_RNA) where: Base-Base interactions energy: -165.569 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.337 local terms energy: -77.109025 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 1.375 (S_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: 97 Temperature: 1.221429 Total energy: -241.083905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.083905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.653114 (E_RNA) where: Base-Base interactions energy: -171.819 where: short stacking energy: -63.911 Base-Backbone interact. energy: -0.566 local terms energy: -75.268562 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -244.778550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.778550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.245327 (E_RNA) where: Base-Base interactions energy: -170.359 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.281 local terms energy: -74.605614 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -11.932 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: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -198.650021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.650021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.592973 (E_RNA) where: Base-Base interactions energy: -127.285 where: short stacking energy: -51.757 Base-Backbone interact. energy: 0.123 local terms energy: -76.431568 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 4.943 (S_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: 98 Temperature: 0.900000 Total energy: -328.622193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.622193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.689722 (E_RNA) where: Base-Base interactions energy: -240.540 where: short stacking energy: -90.603 Base-Backbone interact. energy: -0.238 local terms energy: -87.912584 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -21.660 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: 98 Temperature: 0.964286 Total energy: -314.485756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.485756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.591770 (E_RNA) where: Base-Base interactions energy: -225.218 where: short stacking energy: -81.245 Base-Backbone interact. energy: -1.069 local terms energy: -88.305229 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -17.159 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: 1 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -290.068541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.068541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.826301 (E_RNA) where: Base-Base interactions energy: -211.748 where: short stacking energy: -83.719 Base-Backbone interact. energy: 1.052 local terms energy: -80.129629 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -292.893950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.893950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.071440 (E_RNA) where: Base-Base interactions energy: -202.416 where: short stacking energy: -75.817 Base-Backbone interact. energy: -0.078 local terms energy: -90.577020 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -19.316 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: 98 Temperature: 1.157143 Total energy: -245.224151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.224151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.727120 (E_RNA) where: Base-Base interactions energy: -182.114 where: short stacking energy: -65.968 Base-Backbone interact. energy: -0.140 local terms energy: -67.473040 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -10.313 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 4.503 (S_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: 98 Temperature: 1.221429 Total energy: -226.455920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.455920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.865176 (E_RNA) where: Base-Base interactions energy: -157.058 where: short stacking energy: -62.380 Base-Backbone interact. energy: -0.235 local terms energy: -69.571720 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -15.257 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -194.308202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.308202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.217150 (E_RNA) where: Base-Base interactions energy: -128.523 where: short stacking energy: -43.672 Base-Backbone interact. energy: -1.018 local terms energy: -67.675400 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -243.873613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.873613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.183137 (E_RNA) where: Base-Base interactions energy: -184.547 where: short stacking energy: -60.673 Base-Backbone interact. energy: -1.298 local terms energy: -58.337837 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -9.757 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: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -336.886858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.886858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.980726 (E_RNA) where: Base-Base interactions energy: -238.002 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.195 local terms energy: -98.784187 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -26.383 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: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -293.310811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.310811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.461328 (E_RNA) where: Base-Base interactions energy: -211.662 where: short stacking energy: -83.324 Base-Backbone interact. energy: -0.322 local terms energy: -81.477155 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -15.440 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: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -313.727090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.727090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.861825 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.759 local terms energy: -86.925767 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -16.153 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -269.928497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.928497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.942521 (E_RNA) where: Base-Base interactions energy: -194.271 where: short stacking energy: -74.268 Base-Backbone interact. energy: 1.599 local terms energy: -77.270540 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -15.367 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: 99 Temperature: 1.157143 Total energy: -252.753308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.753308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.995245 (E_RNA) where: Base-Base interactions energy: -176.281 where: short stacking energy: -70.651 Base-Backbone interact. energy: -0.668 local terms energy: -78.046211 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 2.242 (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: 4 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -189.134400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.134400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.538244 (E_RNA) where: Base-Base interactions energy: -122.382 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.337 local terms energy: -75.819597 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 9.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -231.759986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.759986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.092281 (E_RNA) where: Base-Base interactions energy: -158.896 where: short stacking energy: -55.916 Base-Backbone interact. energy: -0.620 local terms energy: -75.576716 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -256.292924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.292924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.468950 (E_RNA) where: Base-Base interactions energy: -176.161 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.048 local terms energy: -80.259834 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -16.123 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -334.486913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.486913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.686722 (E_RNA) where: Base-Base interactions energy: -236.223 where: short stacking energy: -95.691 Base-Backbone interact. energy: -0.877 local terms energy: -97.587530 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -24.915 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: 1 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -295.571503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.571503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.671151 (E_RNA) where: Base-Base interactions energy: -216.005 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.396 local terms energy: -79.270503 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -14.671 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: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -306.035517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.035517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.751037 (E_RNA) where: Base-Base interactions energy: -217.900 where: short stacking energy: -76.909 Base-Backbone interact. energy: -0.892 local terms energy: -87.958511 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -297.699725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.699725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.020111 (E_RNA) where: Base-Base interactions energy: -213.092 where: short stacking energy: -78.416 Base-Backbone interact. energy: 1.917 local terms energy: -86.845018 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -20.567 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -258.943741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.943741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.679404 (E_RNA) where: Base-Base interactions energy: -185.591 where: short stacking energy: -68.545 Base-Backbone interact. energy: -0.347 local terms energy: -77.741900 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 4.736 (S_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: 100 Temperature: 1.221429 Total energy: -199.564705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.564705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.349462 (E_RNA) where: Base-Base interactions energy: -136.825 where: short stacking energy: -58.361 Base-Backbone interact. energy: -0.193 local terms energy: -70.331472 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -228.970885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.970885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.149756 (E_RNA) where: Base-Base interactions energy: -160.945 where: short stacking energy: -59.946 Base-Backbone interact. energy: 0.728 local terms energy: -70.932171 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 2.179 (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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -244.354684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.354684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.512332 (E_RNA) where: Base-Base interactions energy: -169.019 where: short stacking energy: -65.322 Base-Backbone interact. energy: -1.147 local terms energy: -74.346827 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -12.645 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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -337.085185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.085185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.085185 (E_RNA) where: Base-Base interactions energy: -235.835 where: short stacking energy: -96.289 Base-Backbone interact. energy: -0.370 local terms energy: -100.880330 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -299.616025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.616025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.715299 (E_RNA) where: Base-Base interactions energy: -218.399 where: short stacking energy: -85.545 Base-Backbone interact. energy: 0.544 local terms energy: -81.860539 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -16.959 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: 1 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -298.064951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.064951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.816571 (E_RNA) where: Base-Base interactions energy: -220.180 where: short stacking energy: -77.407 Base-Backbone interact. energy: -0.603 local terms energy: -78.032911 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -303.746727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.746727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.912480 (E_RNA) where: Base-Base interactions energy: -215.457 where: short stacking energy: -90.317 Base-Backbone interact. energy: -0.082 local terms energy: -88.373676 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -23.323 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: 2 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -247.024290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.024290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.761195 (E_RNA) where: Base-Base interactions energy: -175.880 where: short stacking energy: -60.079 Base-Backbone interact. energy: -0.214 local terms energy: -77.667164 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 6.737 (S_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: 101 Temperature: 1.221429 Total energy: -229.318259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.318259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.948244 (E_RNA) where: Base-Base interactions energy: -164.131 where: short stacking energy: -62.541 Base-Backbone interact. energy: -0.141 local terms energy: -69.675973 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 4.630 (S_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: 101 Temperature: 1.285714 Total energy: -198.369596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.369596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.787020 (E_RNA) where: Base-Base interactions energy: -136.960 where: short stacking energy: -55.907 Base-Backbone interact. energy: -0.233 local terms energy: -65.594465 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: 2.139 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -232.457255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.457255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.975773 (E_RNA) where: Base-Base interactions energy: -161.765 where: short stacking energy: -64.446 Base-Backbone interact. energy: 0.564 local terms energy: -71.774463 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -12.234 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: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -335.707594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.707594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.762803 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -91.847 Base-Backbone interact. energy: -1.248 local terms energy: -94.499372 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -27.424 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -318.926411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.926411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.364009 (E_RNA) where: Base-Base interactions energy: -222.096 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.278 local terms energy: -96.990612 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -307.497149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.497149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.619182 (E_RNA) where: Base-Base interactions energy: -219.682 where: short stacking energy: -85.458 Base-Backbone interact. energy: -0.346 local terms energy: -87.591142 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -19.197 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: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -278.858931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.858931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.944028 (E_RNA) where: Base-Base interactions energy: -208.490 where: short stacking energy: -79.692 Base-Backbone interact. energy: -0.475 local terms energy: -69.978844 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -14.091 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: 6 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -232.979504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.979504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.436599 (E_RNA) where: Base-Base interactions energy: -156.920 where: short stacking energy: -57.807 Base-Backbone interact. energy: 3.519 local terms energy: -80.035485 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -14.292 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: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -243.249467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.249467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.946902 (E_RNA) where: Base-Base interactions energy: -159.229 where: short stacking energy: -59.247 Base-Backbone interact. energy: -0.417 local terms energy: -89.301132 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -238.590146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.590146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.796568 (E_RNA) where: Base-Base interactions energy: -172.529 where: short stacking energy: -64.516 Base-Backbone interact. energy: -0.237 local terms energy: -66.030264 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -6.161 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: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -200.887712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.887712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.022751 (E_RNA) where: Base-Base interactions energy: -128.400 where: short stacking energy: -57.087 Base-Backbone interact. energy: -0.200 local terms energy: -76.423179 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -338.631025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.631025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.631025 (E_RNA) where: Base-Base interactions energy: -243.253 where: short stacking energy: -90.075 Base-Backbone interact. energy: -0.739 local terms energy: -94.638665 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -328.026984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.026984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.122427 (E_RNA) where: Base-Base interactions energy: -227.137 where: short stacking energy: -79.940 Base-Backbone interact. energy: 0.794 local terms energy: -101.779441 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -21.958 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -323.325580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.325580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.491220 (E_RNA) where: Base-Base interactions energy: -225.139 where: short stacking energy: -95.292 Base-Backbone interact. energy: -0.446 local terms energy: -97.905941 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -25.683 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -272.670738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.670738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.132381 (E_RNA) where: Base-Base interactions energy: -198.562 where: short stacking energy: -76.715 Base-Backbone interact. energy: -1.298 local terms energy: -73.272973 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -14.203 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -242.518718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.518718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.496217 (E_RNA) where: Base-Base interactions energy: -172.362 where: short stacking energy: -64.192 Base-Backbone interact. energy: 1.055 local terms energy: -73.188384 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -247.783202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.783202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.983083 (E_RNA) where: Base-Base interactions energy: -166.570 where: short stacking energy: -68.877 Base-Backbone interact. energy: -0.666 local terms energy: -80.747077 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -13.181 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: 2 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -227.960977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.960977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.450929 (E_RNA) where: Base-Base interactions energy: -156.703 where: short stacking energy: -54.846 Base-Backbone interact. energy: -0.392 local terms energy: -76.355797 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -179.355389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.355389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.484956 (E_RNA) where: Base-Base interactions energy: -124.509 where: short stacking energy: -39.318 Base-Backbone interact. energy: -0.015 local terms energy: -58.960453 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -316.829641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.829641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.077558 (E_RNA) where: Base-Base interactions energy: -226.919 where: short stacking energy: -84.445 Base-Backbone interact. energy: 1.079 local terms energy: -91.238019 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -17.478 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: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -336.468210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.468210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.783933 (E_RNA) where: Base-Base interactions energy: -245.287 where: short stacking energy: -99.470 Base-Backbone interact. energy: -0.246 local terms energy: -91.250590 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -22.399 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: 5 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -331.149804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.149804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.435380 (E_RNA) where: Base-Base interactions energy: -233.080 where: short stacking energy: -99.713 Base-Backbone interact. energy: 1.164 local terms energy: -99.519371 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -24.632 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: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -287.073404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.073404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.114959 (E_RNA) where: Base-Base interactions energy: -208.682 where: short stacking energy: -77.542 Base-Backbone interact. energy: -0.430 local terms energy: -78.002954 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -11.268 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: 7 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -248.442552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.442552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.844985 (E_RNA) where: Base-Base interactions energy: -174.613 where: short stacking energy: -68.154 Base-Backbone interact. energy: -0.301 local terms energy: -73.931271 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -13.599 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -241.053240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.053240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.954476 (E_RNA) where: Base-Base interactions energy: -175.165 where: short stacking energy: -66.920 Base-Backbone interact. energy: 0.235 local terms energy: -67.024685 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -13.516 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: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -183.679449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.679449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.842876 (E_RNA) where: Base-Base interactions energy: -121.863 where: short stacking energy: -44.033 Base-Backbone interact. energy: 0.414 local terms energy: -67.393201 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 5.163 (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: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -235.684691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.684691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.092638 (E_RNA) where: Base-Base interactions energy: -165.476 where: short stacking energy: -58.624 Base-Backbone interact. energy: -0.291 local terms energy: -77.324836 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 7.408 (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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -319.636503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.636503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.668211 (E_RNA) where: Base-Base interactions energy: -226.003 where: short stacking energy: -94.224 Base-Backbone interact. energy: 0.929 local terms energy: -94.594179 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -18.755 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: 5 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -332.790169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.790169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.964132 (E_RNA) where: Base-Base interactions energy: -231.922 where: short stacking energy: -91.817 Base-Backbone interact. energy: -0.419 local terms energy: -100.623207 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -23.133 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: 8 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -333.465734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.465734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.522758 (E_RNA) where: Base-Base interactions energy: -240.646 where: short stacking energy: -100.572 Base-Backbone interact. energy: 1.819 local terms energy: -94.695804 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -21.973 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: 1 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -297.203346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.203346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.387116 (E_RNA) where: Base-Base interactions energy: -215.018 where: short stacking energy: -70.206 Base-Backbone interact. energy: -0.738 local terms energy: -81.630742 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -15.091 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: 7 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -262.976052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.976052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.193254 (E_RNA) where: Base-Base interactions energy: -189.752 where: short stacking energy: -79.694 Base-Backbone interact. energy: -1.336 local terms energy: -72.105553 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -19.768 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: 4 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -188.871736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.871736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.460024 (E_RNA) where: Base-Base interactions energy: -124.843 where: short stacking energy: -47.061 Base-Backbone interact. energy: -0.355 local terms energy: -69.262268 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 5.588 (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: 6 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -214.238075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.238075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.274520 (E_RNA) where: Base-Base interactions energy: -149.563 where: short stacking energy: -56.068 Base-Backbone interact. energy: 0.802 local terms energy: -68.513008 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 3.036 (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: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -221.691394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.691394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.608093 (E_RNA) where: Base-Base interactions energy: -159.803 where: short stacking energy: -57.899 Base-Backbone interact. energy: 0.073 local terms energy: -66.877597 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -9.531 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 4.917 (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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -324.736300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.736300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.042312 (E_RNA) where: Base-Base interactions energy: -232.730 where: short stacking energy: -94.743 Base-Backbone interact. energy: -1.043 local terms energy: -91.269906 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -24.320 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: 3 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -319.339653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.339653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.579876 (E_RNA) where: Base-Base interactions energy: -230.951 where: short stacking energy: -88.023 Base-Backbone interact. energy: -0.209 local terms energy: -88.419291 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -20.322 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: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -333.430200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.430200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.591530 (E_RNA) where: Base-Base interactions energy: -235.594 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.731 local terms energy: -97.267184 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -24.939 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: 1 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -283.855639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.855639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.114358 (E_RNA) where: Base-Base interactions energy: -200.257 where: short stacking energy: -78.934 Base-Backbone interact. energy: -0.451 local terms energy: -83.406301 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -15.280 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: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -265.257279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.257279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.776394 (E_RNA) where: Base-Base interactions energy: -184.844 where: short stacking energy: -68.409 Base-Backbone interact. energy: -0.478 local terms energy: -80.454771 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -17.960 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: 4 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -207.722666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.722666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.446824 (E_RNA) where: Base-Base interactions energy: -141.807 where: short stacking energy: -59.537 Base-Backbone interact. energy: -1.464 local terms energy: -69.176042 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -9.759 Dist. restrs. and SS energy: 4.724 (S_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: 106 Temperature: 1.285714 Total energy: -198.980466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.980466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.104087 (E_RNA) where: Base-Base interactions energy: -143.575 where: short stacking energy: -61.213 Base-Backbone interact. energy: -0.252 local terms energy: -62.276730 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 7.124 (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: 106 Temperature: 1.350000 Total energy: -222.868444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.868444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.050304 (E_RNA) where: Base-Base interactions energy: -160.980 where: short stacking energy: -55.639 Base-Backbone interact. energy: -0.160 local terms energy: -62.910866 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 1.182 (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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -322.166756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.166756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.486843 (E_RNA) where: Base-Base interactions energy: -222.911 where: short stacking energy: -90.859 Base-Backbone interact. energy: -0.787 local terms energy: -98.788258 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -24.664 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: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -331.945085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.945085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.185145 (E_RNA) where: Base-Base interactions energy: -236.541 where: short stacking energy: -100.723 Base-Backbone interact. energy: -0.452 local terms energy: -95.192634 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -24.666 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: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -301.847346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.847346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.197714 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -92.418 Base-Backbone interact. energy: -0.397 local terms energy: -84.595994 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -19.597 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: 7 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -263.821417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.821417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.934922 (E_RNA) where: Base-Base interactions energy: -182.477 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.050 local terms energy: -81.407954 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -16.882 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: 1 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -288.092537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.092537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.137520 (E_RNA) where: Base-Base interactions energy: -199.937 where: short stacking energy: -77.572 Base-Backbone interact. energy: -0.449 local terms energy: -87.751898 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -16.055 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: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -207.389977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.389977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.834654 (E_RNA) where: Base-Base interactions energy: -134.455 where: short stacking energy: -60.378 Base-Backbone interact. energy: -0.210 local terms energy: -81.170127 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 8.445 (S_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: 107 Temperature: 1.285714 Total energy: -210.674100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.674100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.496098 (E_RNA) where: Base-Base interactions energy: -140.253 where: short stacking energy: -57.603 Base-Backbone interact. energy: -0.168 local terms energy: -77.075074 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -221.289713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.289713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.378546 (E_RNA) where: Base-Base interactions energy: -149.103 where: short stacking energy: -54.803 Base-Backbone interact. energy: -0.210 local terms energy: -76.065795 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 4.089 (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: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -344.038326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.038326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.127605 (E_RNA) where: Base-Base interactions energy: -250.222 where: short stacking energy: -97.716 Base-Backbone interact. energy: -0.299 local terms energy: -93.606749 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -25.271 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: 5 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -324.761119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.761119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.240498 (E_RNA) where: Base-Base interactions energy: -229.419 where: short stacking energy: -99.333 Base-Backbone interact. energy: 1.131 local terms energy: -96.951933 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -25.883 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: 3 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -294.742738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.742738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.067716 (E_RNA) where: Base-Base interactions energy: -212.970 where: short stacking energy: -84.118 Base-Backbone interact. energy: 1.131 local terms energy: -83.228679 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -22.249 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -267.572450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.572450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.959793 (E_RNA) where: Base-Base interactions energy: -180.819 where: short stacking energy: -72.635 Base-Backbone interact. energy: -0.067 local terms energy: -87.073245 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -18.311 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -265.853591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.853591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.969006 (E_RNA) where: Base-Base interactions energy: -207.127 where: short stacking energy: -80.916 Base-Backbone interact. energy: 4.194 local terms energy: -63.036069 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -9.707 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -14.387 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: 108 Temperature: 1.221429 Total energy: -208.463803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.463803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.758708 (E_RNA) where: Base-Base interactions energy: -136.948 where: short stacking energy: -54.180 Base-Backbone interact. energy: 0.744 local terms energy: -76.553941 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -245.449486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.449486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.014672 (E_RNA) where: Base-Base interactions energy: -170.916 where: short stacking energy: -62.710 Base-Backbone interact. energy: 0.024 local terms energy: -75.122379 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -12.855 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -173.009288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.009288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.455654 (E_RNA) where: Base-Base interactions energy: -121.181 where: short stacking energy: -45.010 Base-Backbone interact. energy: 0.109 local terms energy: -58.384207 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 6.446 (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: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -346.069161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.069161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.167491 (E_RNA) where: Base-Base interactions energy: -250.274 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.381 local terms energy: -95.511774 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -25.442 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: 5 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -320.034990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.034990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.250522 (E_RNA) where: Base-Base interactions energy: -227.986 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.232 local terms energy: -92.031866 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -24.406 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -304.646015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.646015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.965987 (E_RNA) where: Base-Base interactions energy: -212.372 where: short stacking energy: -94.730 Base-Backbone interact. energy: -0.336 local terms energy: -92.257521 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -22.555 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: 1 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -278.918156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.918156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.959213 (E_RNA) where: Base-Base interactions energy: -202.991 where: short stacking energy: -71.968 Base-Backbone interact. energy: -0.699 local terms energy: -75.269371 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -13.140 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: 7 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -251.421449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.421449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.521600 (E_RNA) where: Base-Base interactions energy: -178.628 where: short stacking energy: -63.865 Base-Backbone interact. energy: -0.517 local terms energy: -72.376576 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -13.839 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: 109 Temperature: 1.221429 Total energy: -238.625400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.625400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.818870 (E_RNA) where: Base-Base interactions energy: -171.514 where: short stacking energy: -71.243 Base-Backbone interact. energy: -0.166 local terms energy: -73.138759 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -10.259 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 6.193 (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: 4 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -207.603576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.603576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.727767 (E_RNA) where: Base-Base interactions energy: -151.679 where: short stacking energy: -53.910 Base-Backbone interact. energy: -2.216 local terms energy: -59.833171 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 6.124 (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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -176.620398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.620398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.208811 (E_RNA) where: Base-Base interactions energy: -121.084 where: short stacking energy: -37.886 Base-Backbone interact. energy: -0.335 local terms energy: -62.790021 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -345.401680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.401680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.569815 (E_RNA) where: Base-Base interactions energy: -258.805 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.340 local terms energy: -86.425133 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -24.240 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: 5 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -324.449097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.449097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.754128 (E_RNA) where: Base-Base interactions energy: -229.105 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.732 local terms energy: -94.917075 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -27.175 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -291.972856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.972856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.148781 (E_RNA) where: Base-Base interactions energy: -212.779 where: short stacking energy: -70.836 Base-Backbone interact. energy: -0.541 local terms energy: -78.828727 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -15.172 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: 110 Temperature: 1.092857 Total energy: -287.485292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.485292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.527384 (E_RNA) where: Base-Base interactions energy: -200.073 where: short stacking energy: -76.092 Base-Backbone interact. energy: -0.262 local terms energy: -87.192306 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -22.734 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: 110 Temperature: 1.157143 Total energy: -257.445371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.445371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.199293 (E_RNA) where: Base-Base interactions energy: -176.517 where: short stacking energy: -67.543 Base-Backbone interact. energy: -0.577 local terms energy: -81.105856 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -18.044 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -266.890910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.890910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.906314 (E_RNA) where: Base-Base interactions energy: -185.456 where: short stacking energy: -63.145 Base-Backbone interact. energy: -0.203 local terms energy: -81.246613 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -13.779 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: 4 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -210.134771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.134771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.392810 (E_RNA) where: Base-Base interactions energy: -147.127 where: short stacking energy: -56.875 Base-Backbone interact. energy: -0.527 local terms energy: -66.738092 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -171.429922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.429922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.144881 (E_RNA) where: Base-Base interactions energy: -116.427 where: short stacking energy: -47.008 Base-Backbone interact. energy: -0.440 local terms energy: -65.277442 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -336.337304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.337304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.408086 (E_RNA) where: Base-Base interactions energy: -239.642 where: short stacking energy: -97.204 Base-Backbone interact. energy: -0.243 local terms energy: -96.523080 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -26.729 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: 5 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -332.561850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.561850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.796530 (E_RNA) where: Base-Base interactions energy: -229.974 where: short stacking energy: -93.015 Base-Backbone interact. energy: 1.801 local terms energy: -104.623897 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -27.150 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -304.360946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.360946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.383079 (E_RNA) where: Base-Base interactions energy: -219.207 where: short stacking energy: -77.058 Base-Backbone interact. energy: -0.464 local terms energy: -84.712203 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -14.008 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: 3 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -285.286891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.286891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.738627 (E_RNA) where: Base-Base interactions energy: -199.408 where: short stacking energy: -81.093 Base-Backbone interact. energy: 0.559 local terms energy: -86.889844 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.452 (S_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: 1.157143 Total energy: -246.353051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.353051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.012961 (E_RNA) where: Base-Base interactions energy: -167.463 where: short stacking energy: -63.855 Base-Backbone interact. energy: -0.155 local terms energy: -79.395188 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -16.782 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: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -261.232745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.232745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.538796 (E_RNA) where: Base-Base interactions energy: -179.922 where: short stacking energy: -69.146 Base-Backbone interact. energy: -0.582 local terms energy: -81.034798 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -14.789 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: 4 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -192.837450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.837450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.141779 (E_RNA) where: Base-Base interactions energy: -134.519 where: short stacking energy: -54.056 Base-Backbone interact. energy: -0.465 local terms energy: -60.157163 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -8.225 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 2.304 (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: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -191.743832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.743832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.851792 (E_RNA) where: Base-Base interactions energy: -135.859 where: short stacking energy: -59.137 Base-Backbone interact. energy: 0.619 local terms energy: -68.611093 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 12.108 (S_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: 112 Temperature: 0.900000 Total energy: -346.859088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.859088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.859088 (E_RNA) where: Base-Base interactions energy: -247.439 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.210 local terms energy: -99.209878 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -325.408151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.408151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.599682 (E_RNA) where: Base-Base interactions energy: -228.865 where: short stacking energy: -91.516 Base-Backbone interact. energy: 0.629 local terms energy: -97.363836 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -28.751 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: 3 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -290.875481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.875481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.937650 (E_RNA) where: Base-Base interactions energy: -208.292 where: short stacking energy: -82.291 Base-Backbone interact. energy: -0.383 local terms energy: -82.262798 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -21.221 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: 1 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -284.526823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.526823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.610007 (E_RNA) where: Base-Base interactions energy: -209.121 where: short stacking energy: -68.200 Base-Backbone interact. energy: -0.230 local terms energy: -75.258316 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -13.598 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: 7 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -268.911524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.911524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.042328 (E_RNA) where: Base-Base interactions energy: -180.708 where: short stacking energy: -68.629 Base-Backbone interact. energy: -0.643 local terms energy: -87.690876 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -18.290 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: 6 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -239.067860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.067860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.417561 (E_RNA) where: Base-Base interactions energy: -160.300 where: short stacking energy: -59.642 Base-Backbone interact. energy: 0.267 local terms energy: -79.383919 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -14.901 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -210.103504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.103504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.175908 (E_RNA) where: Base-Base interactions energy: -145.086 where: short stacking energy: -55.116 Base-Backbone interact. energy: 2.898 local terms energy: -74.988348 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 7.072 (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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -196.825235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.825235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.160909 (E_RNA) where: Base-Base interactions energy: -128.054 where: short stacking energy: -46.677 Base-Backbone interact. energy: -0.192 local terms energy: -73.914627 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 5.336 (S_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: 113 Temperature: 0.900000 Total energy: -338.222896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.222896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.284686 (E_RNA) where: Base-Base interactions energy: -244.367 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.379 local terms energy: -93.538313 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -25.036 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: 5 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -318.162649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.162649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.319967 (E_RNA) where: Base-Base interactions energy: -222.875 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.589 local terms energy: -94.856070 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -23.294 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: 113 Temperature: 1.028571 Total energy: -303.302178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.302178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.418515 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -80.211 Base-Backbone interact. energy: -0.247 local terms energy: -88.674430 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -23.664 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: 1 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -283.831963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.831963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.251044 (E_RNA) where: Base-Base interactions energy: -201.112 where: short stacking energy: -70.394 Base-Backbone interact. energy: -0.144 local terms energy: -82.995063 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -19.969 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: 7 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -266.158841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.158841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.307386 (E_RNA) where: Base-Base interactions energy: -191.032 where: short stacking energy: -69.588 Base-Backbone interact. energy: -0.599 local terms energy: -74.676195 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -18.522 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: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -232.327816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.327816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.372860 (E_RNA) where: Base-Base interactions energy: -162.280 where: short stacking energy: -63.160 Base-Backbone interact. energy: -0.534 local terms energy: -70.559574 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 1.045 (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: 2 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -208.065865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.065865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.265288 (E_RNA) where: Base-Base interactions energy: -155.134 where: short stacking energy: -53.683 Base-Backbone interact. energy: -0.541 local terms energy: -60.590833 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 8.199 (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: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -224.220241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.220241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.323732 (E_RNA) where: Base-Base interactions energy: -145.903 where: short stacking energy: -58.468 Base-Backbone interact. energy: 0.702 local terms energy: -80.122034 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 1.103 (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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -329.657809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.657809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.750695 (E_RNA) where: Base-Base interactions energy: -239.724 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.239 local terms energy: -89.787070 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -24.455 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: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -335.795936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.795936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.919494 (E_RNA) where: Base-Base interactions energy: -237.973 where: short stacking energy: -94.005 Base-Backbone interact. energy: 0.126 local terms energy: -98.072291 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -24.626 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: 114 Temperature: 1.028571 Total energy: -318.359872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.359872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.390540 (E_RNA) where: Base-Base interactions energy: -232.130 where: short stacking energy: -90.234 Base-Backbone interact. energy: -0.419 local terms energy: -85.841183 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -20.228 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: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -279.438337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.438337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.767855 (E_RNA) where: Base-Base interactions energy: -206.287 where: short stacking energy: -71.584 Base-Backbone interact. energy: 1.748 local terms energy: -75.228249 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -15.806 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: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -283.923488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.923488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.186073 (E_RNA) where: Base-Base interactions energy: -199.049 where: short stacking energy: -71.489 Base-Backbone interact. energy: 0.123 local terms energy: -85.259790 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -18.876 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: 114 Temperature: 1.221429 Total energy: -247.616316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.616316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.419582 (E_RNA) where: Base-Base interactions energy: -173.864 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.309 local terms energy: -74.246652 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.803 (S_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: 114 Temperature: 1.285714 Total energy: -225.362696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.362696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.386770 (E_RNA) where: Base-Base interactions energy: -150.033 where: short stacking energy: -50.734 Base-Backbone interact. energy: 0.183 local terms energy: -76.536941 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -199.786743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.786743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.635503 (E_RNA) where: Base-Base interactions energy: -139.420 where: short stacking energy: -48.784 Base-Backbone interact. energy: -0.337 local terms energy: -65.878446 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -330.315264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.315264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.497369 (E_RNA) where: Base-Base interactions energy: -238.302 where: short stacking energy: -92.253 Base-Backbone interact. energy: -0.343 local terms energy: -91.852653 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -24.971 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: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -328.205705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.205705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.350556 (E_RNA) where: Base-Base interactions energy: -237.265 where: short stacking energy: -92.843 Base-Backbone interact. energy: -0.307 local terms energy: -90.778084 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -22.954 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: 3 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -309.919962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.919962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.921811 (E_RNA) where: Base-Base interactions energy: -219.228 where: short stacking energy: -80.969 Base-Backbone interact. energy: 2.320 local terms energy: -93.014389 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -22.083 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: 7 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -272.086369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.086369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.357546 (E_RNA) where: Base-Base interactions energy: -203.234 where: short stacking energy: -82.646 Base-Backbone interact. energy: -0.212 local terms energy: -68.911159 where: bonds (distance) C4'-P energy: -6.713 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -16.167 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -282.035049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.035049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.090567 (E_RNA) where: Base-Base interactions energy: -199.590 where: short stacking energy: -72.612 Base-Backbone interact. energy: -0.795 local terms energy: -81.705121 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -15.061 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: 4 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -226.438661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.438661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.605057 (E_RNA) where: Base-Base interactions energy: -168.641 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.117 local terms energy: -59.846543 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 2.166 (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: 6 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -239.442224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.442224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.119329 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -68.158 Base-Backbone interact. energy: -1.557 local terms energy: -71.354033 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -204.325749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.325749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.484939 (E_RNA) where: Base-Base interactions energy: -135.442 where: short stacking energy: -44.372 Base-Backbone interact. energy: -1.504 local terms energy: -68.539023 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -4.501 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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -331.147763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.147763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.358420 (E_RNA) where: Base-Base interactions energy: -238.257 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.453 local terms energy: -92.648955 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -21.030 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: 5 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -323.293260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.293260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.350199 (E_RNA) where: Base-Base interactions energy: -219.278 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.007 local terms energy: -104.064659 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -26.641 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: 3 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -312.173714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.173714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.317447 (E_RNA) where: Base-Base interactions energy: -223.103 where: short stacking energy: -86.304 Base-Backbone interact. energy: 1.199 local terms energy: -90.413075 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -19.761 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: 7 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -265.729698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.729698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.834487 (E_RNA) where: Base-Base interactions energy: -173.780 where: short stacking energy: -64.847 Base-Backbone interact. energy: -0.573 local terms energy: -91.481665 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -17.913 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: 4 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -261.063604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.063604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.333953 (E_RNA) where: Base-Base interactions energy: -176.500 where: short stacking energy: -67.190 Base-Backbone interact. energy: -0.067 local terms energy: -84.767247 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -18.633 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -275.445321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.445321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.671115 (E_RNA) where: Base-Base interactions energy: -199.918 where: short stacking energy: -78.991 Base-Backbone interact. energy: 2.526 local terms energy: -78.278856 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -8.920 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -14.177 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -236.062438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.062438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.486627 (E_RNA) where: Base-Base interactions energy: -164.266 where: short stacking energy: -49.688 Base-Backbone interact. energy: -0.648 local terms energy: -71.573096 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -6.816 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -200.649448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.649448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.391234 (E_RNA) where: Base-Base interactions energy: -145.998 where: short stacking energy: -59.030 Base-Backbone interact. energy: 0.723 local terms energy: -57.116401 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 1.742 (S_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: 117 Temperature: 0.900000 Total energy: -330.257165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.257165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.283409 (E_RNA) where: Base-Base interactions energy: -241.830 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.906 local terms energy: -87.547096 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -23.110 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: 3 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -315.584654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.584654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.654824 (E_RNA) where: Base-Base interactions energy: -232.897 where: short stacking energy: -88.849 Base-Backbone interact. energy: 0.916 local terms energy: -83.673424 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -17.590 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: 5 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -316.409985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.409985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.550485 (E_RNA) where: Base-Base interactions energy: -221.418 where: short stacking energy: -81.992 Base-Backbone interact. energy: 1.570 local terms energy: -96.702102 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -23.722 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: 7 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -269.318245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.318245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.392333 (E_RNA) where: Base-Base interactions energy: -185.038 where: short stacking energy: -73.100 Base-Backbone interact. energy: -0.220 local terms energy: -84.134967 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -18.918 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: 4 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -270.813544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.813544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.327613 (E_RNA) where: Base-Base interactions energy: -192.490 where: short stacking energy: -74.206 Base-Backbone interact. energy: -0.078 local terms energy: -78.759203 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -14.487 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: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -261.192604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.192604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.438596 (E_RNA) where: Base-Base interactions energy: -191.804 where: short stacking energy: -72.598 Base-Backbone interact. energy: -0.419 local terms energy: -69.215519 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -15.388 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: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -263.690279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.690279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.707199 (E_RNA) where: Base-Base interactions energy: -190.504 where: short stacking energy: -74.829 Base-Backbone interact. energy: 1.234 local terms energy: -74.436956 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -16.086 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -206.715100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.715100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.629292 (E_RNA) where: Base-Base interactions energy: -151.329 where: short stacking energy: -55.825 Base-Backbone interact. energy: 2.239 local terms energy: -59.539107 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -8.983 Dist. restrs. and SS energy: 1.914 (S_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: 118 Temperature: 0.900000 Total energy: -337.453716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.453716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.567432 (E_RNA) where: Base-Base interactions energy: -243.194 where: short stacking energy: -96.294 Base-Backbone interact. energy: -0.844 local terms energy: -93.529582 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -20.953 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: 3 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -305.277027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.277027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.385548 (E_RNA) where: Base-Base interactions energy: -215.533 where: short stacking energy: -84.106 Base-Backbone interact. energy: -0.528 local terms energy: -89.324188 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -17.931 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: 5 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -310.971189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.971189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.025975 (E_RNA) where: Base-Base interactions energy: -221.342 where: short stacking energy: -92.183 Base-Backbone interact. energy: 0.560 local terms energy: -90.244195 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -23.865 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: 7 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -261.700611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.700611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.909121 (E_RNA) where: Base-Base interactions energy: -183.857 where: short stacking energy: -73.125 Base-Backbone interact. energy: -0.508 local terms energy: -77.544164 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -13.484 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -273.906832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.906832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.247823 (E_RNA) where: Base-Base interactions energy: -189.676 where: short stacking energy: -73.370 Base-Backbone interact. energy: 0.598 local terms energy: -85.169096 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -14.666 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: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -246.585745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.585745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.620443 (E_RNA) where: Base-Base interactions energy: -175.524 where: short stacking energy: -62.823 Base-Backbone interact. energy: 1.354 local terms energy: -72.449855 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -11.576 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: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -259.540105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.540105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.569998 (E_RNA) where: Base-Base interactions energy: -189.407 where: short stacking energy: -74.656 Base-Backbone interact. energy: 0.432 local terms energy: -70.594650 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -11.782 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -207.935960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.935960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.340824 (E_RNA) where: Base-Base interactions energy: -139.708 where: short stacking energy: -51.417 Base-Backbone interact. energy: -0.394 local terms energy: -68.239046 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -4.665 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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -337.062068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.062068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.070493 (E_RNA) where: Base-Base interactions energy: -238.757 where: short stacking energy: -97.412 Base-Backbone interact. energy: -0.807 local terms energy: -97.506745 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -23.203 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: 5 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -338.242180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.242180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.316781 (E_RNA) where: Base-Base interactions energy: -240.033 where: short stacking energy: -88.330 Base-Backbone interact. energy: 1.040 local terms energy: -99.323498 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -24.433 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -305.216528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.216528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.256808 (E_RNA) where: Base-Base interactions energy: -212.889 where: short stacking energy: -83.685 Base-Backbone interact. energy: -0.278 local terms energy: -92.089860 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -22.357 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: 4 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -284.078182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.078182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.634849 (E_RNA) where: Base-Base interactions energy: -200.720 where: short stacking energy: -76.301 Base-Backbone interact. energy: -0.684 local terms energy: -83.230562 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -265.997071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.997071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.316520 (E_RNA) where: Base-Base interactions energy: -191.893 where: short stacking energy: -78.508 Base-Backbone interact. energy: -0.256 local terms energy: -74.167469 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -3.172 tors. eta vs tors. theta energy: -18.487 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: 1 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -273.973322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.973322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.168967 (E_RNA) where: Base-Base interactions energy: -200.725 where: short stacking energy: -78.283 Base-Backbone interact. energy: 1.795 local terms energy: -75.238356 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -13.359 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: 6 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -238.038188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.038188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.114671 (E_RNA) where: Base-Base interactions energy: -176.564 where: short stacking energy: -67.873 Base-Backbone interact. energy: -1.158 local terms energy: -60.392665 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -5.613 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -10.945 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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -202.790066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.790066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.981776 (E_RNA) where: Base-Base interactions energy: -137.706 where: short stacking energy: -51.430 Base-Backbone interact. energy: 0.457 local terms energy: -67.732903 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -9.934 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 2.192 (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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -342.887437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.887437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.081827 (E_RNA) where: Base-Base interactions energy: -248.716 where: short stacking energy: -99.602 Base-Backbone interact. energy: -0.815 local terms energy: -93.551231 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -23.080 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -320.208715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.208715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.336634 (E_RNA) where: Base-Base interactions energy: -228.742 where: short stacking energy: -92.246 Base-Backbone interact. energy: 2.888 local terms energy: -94.482664 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -23.896 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: 120 Temperature: 1.028571 Total energy: -301.041580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.041580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.155647 (E_RNA) where: Base-Base interactions energy: -217.390 where: short stacking energy: -79.751 Base-Backbone interact. energy: -0.418 local terms energy: -83.347601 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -14.503 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: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -274.542427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.542427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.165789 (E_RNA) where: Base-Base interactions energy: -190.944 where: short stacking energy: -75.032 Base-Backbone interact. energy: 2.602 local terms energy: -86.823673 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -273.773697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.773697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.808783 (E_RNA) where: Base-Base interactions energy: -201.643 where: short stacking energy: -82.575 Base-Backbone interact. energy: 0.621 local terms energy: -72.786297 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -16.615 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: 7 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -267.853816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.853816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.138521 (E_RNA) where: Base-Base interactions energy: -179.965 where: short stacking energy: -73.313 Base-Backbone interact. energy: 0.405 local terms energy: -88.578213 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -15.698 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -241.896575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.896575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.934064 (E_RNA) where: Base-Base interactions energy: -170.894 where: short stacking energy: -62.328 Base-Backbone interact. energy: 1.413 local terms energy: -72.453224 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -13.870 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -195.405654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.405654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.395594 (E_RNA) where: Base-Base interactions energy: -131.738 where: short stacking energy: -58.620 Base-Backbone interact. energy: -0.593 local terms energy: -69.064393 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 5.990 (S_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: 121 Temperature: 0.900000 Total energy: -340.631751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.631751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.660304 (E_RNA) where: Base-Base interactions energy: -250.176 where: short stacking energy: -106.432 Base-Backbone interact. energy: -1.001 local terms energy: -89.482939 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -23.858 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: 5 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -316.378363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.378363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.025050 (E_RNA) where: Base-Base interactions energy: -220.900 where: short stacking energy: -80.605 Base-Backbone interact. energy: 1.313 local terms energy: -97.437569 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -26.499 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: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -305.395609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.395609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.411887 (E_RNA) where: Base-Base interactions energy: -222.189 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.478 local terms energy: -82.744462 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -23.138 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: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -287.705380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.705380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.872848 (E_RNA) where: Base-Base interactions energy: -211.774 where: short stacking energy: -86.625 Base-Backbone interact. energy: -0.009 local terms energy: -76.089468 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -15.943 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: 4 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -270.832987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.832987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.253909 (E_RNA) where: Base-Base interactions energy: -193.984 where: short stacking energy: -71.603 Base-Backbone interact. energy: -0.070 local terms energy: -77.199170 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -14.575 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: 7 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -257.869710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.869710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.221397 (E_RNA) where: Base-Base interactions energy: -184.209 where: short stacking energy: -69.973 Base-Backbone interact. energy: -0.284 local terms energy: -73.728405 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -13.696 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: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -232.891254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.891254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.383534 (E_RNA) where: Base-Base interactions energy: -167.709 where: short stacking energy: -62.458 Base-Backbone interact. energy: -0.334 local terms energy: -65.340592 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -9.754 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -201.897911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.897911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.072734 (E_RNA) where: Base-Base interactions energy: -147.952 where: short stacking energy: -64.287 Base-Backbone interact. energy: -1.910 local terms energy: -62.210629 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -8.206 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 10.175 (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: 122 Temperature: 0.900000 Total energy: -345.917588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.917588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.949247 (E_RNA) where: Base-Base interactions energy: -244.142 where: short stacking energy: -94.631 Base-Backbone interact. energy: -1.901 local terms energy: -99.906268 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -25.632 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: 5 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -333.625775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.625775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.725833 (E_RNA) where: Base-Base interactions energy: -239.004 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.311 local terms energy: -94.410930 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -25.483 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: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -299.448969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.448969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.607606 (E_RNA) where: Base-Base interactions energy: -220.759 where: short stacking energy: -81.290 Base-Backbone interact. energy: -0.055 local terms energy: -78.793954 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -17.464 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: 1 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -265.783667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.783667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.862517 (E_RNA) where: Base-Base interactions energy: -193.232 where: short stacking energy: -75.937 Base-Backbone interact. energy: 1.099 local terms energy: -73.729684 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -15.980 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: 7 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -266.062810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.062810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.179116 (E_RNA) where: Base-Base interactions energy: -185.613 where: short stacking energy: -70.232 Base-Backbone interact. energy: -1.784 local terms energy: -78.781415 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -14.201 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: 4 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -245.222187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.222187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.396737 (E_RNA) where: Base-Base interactions energy: -174.255 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.532 local terms energy: -70.610074 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -9.956 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -17.097 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -205.471149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.471149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.940291 (E_RNA) where: Base-Base interactions energy: -148.370 where: short stacking energy: -60.255 Base-Backbone interact. energy: 2.346 local terms energy: -59.916179 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -9.613 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: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -218.572066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.572066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.798818 (E_RNA) where: Base-Base interactions energy: -152.670 where: short stacking energy: -55.066 Base-Backbone interact. energy: -0.251 local terms energy: -65.877433 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -10.869 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -348.036804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.036804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.081901 (E_RNA) where: Base-Base interactions energy: -247.720 where: short stacking energy: -104.388 Base-Backbone interact. energy: -0.025 local terms energy: -100.336673 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -23.267 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: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -320.002364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.002364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.082719 (E_RNA) where: Base-Base interactions energy: -230.311 where: short stacking energy: -91.762 Base-Backbone interact. energy: -1.164 local terms energy: -88.607851 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -25.960 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: 3 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -310.320849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.320849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.336637 (E_RNA) where: Base-Base interactions energy: -214.824 where: short stacking energy: -87.998 Base-Backbone interact. energy: -0.909 local terms energy: -94.603681 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -23.882 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -283.271517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.271517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.428510 (E_RNA) where: Base-Base interactions energy: -190.241 where: short stacking energy: -77.951 Base-Backbone interact. energy: 0.182 local terms energy: -93.368582 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -19.594 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: 1 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -272.260315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.260315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.286621 (E_RNA) where: Base-Base interactions energy: -200.875 where: short stacking energy: -75.787 Base-Backbone interact. energy: -0.097 local terms energy: -71.314534 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -14.632 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: 4 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -259.692329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.692329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.134238 (E_RNA) where: Base-Base interactions energy: -184.474 where: short stacking energy: -72.507 Base-Backbone interact. energy: 2.544 local terms energy: -78.204016 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -16.928 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: 2 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -217.237218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.237218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.421094 (E_RNA) where: Base-Base interactions energy: -153.200 where: short stacking energy: -61.473 Base-Backbone interact. energy: -0.161 local terms energy: -68.059444 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -225.398792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.398792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.466678 (E_RNA) where: Base-Base interactions energy: -170.615 where: short stacking energy: -56.023 Base-Backbone interact. energy: 1.361 local terms energy: -56.213523 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -5.219 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: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -340.643846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.643846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.962802 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -98.008 Base-Backbone interact. energy: -0.930 local terms energy: -97.620735 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -23.443 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: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -327.517930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.517930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.590613 (E_RNA) where: Base-Base interactions energy: -238.971 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.698 local terms energy: -87.921694 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -24.022 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -280.159479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.159479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.266545 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -86.544 Base-Backbone interact. energy: -0.249 local terms energy: -80.078572 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -19.577 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: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -284.974302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.974302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.180345 (E_RNA) where: Base-Base interactions energy: -203.257 where: short stacking energy: -77.423 Base-Backbone interact. energy: -0.865 local terms energy: -81.058006 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -18.994 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: 4 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -245.285108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.285108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.772307 (E_RNA) where: Base-Base interactions energy: -165.855 where: short stacking energy: -62.646 Base-Backbone interact. energy: -0.051 local terms energy: -79.866006 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -19.176 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: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -265.269385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.269385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.582501 (E_RNA) where: Base-Base interactions energy: -185.963 where: short stacking energy: -76.399 Base-Backbone interact. energy: -0.159 local terms energy: -79.460545 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -17.111 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: 6 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -219.440065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.440065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.058110 (E_RNA) where: Base-Base interactions energy: -165.699 where: short stacking energy: -56.725 Base-Backbone interact. energy: 0.919 local terms energy: -55.278259 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -223.544991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.544991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.266196 (E_RNA) where: Base-Base interactions energy: -153.810 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.831 local terms energy: -70.625375 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 1.721 (S_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: 125 Temperature: 0.900000 Total energy: -341.884852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.884852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.343847 (E_RNA) where: Base-Base interactions energy: -240.740 where: short stacking energy: -95.858 Base-Backbone interact. energy: -0.680 local terms energy: -100.923937 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -24.746 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: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -329.755190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.755190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.953390 (E_RNA) where: Base-Base interactions energy: -224.967 where: short stacking energy: -94.455 Base-Backbone interact. energy: -0.599 local terms energy: -104.387297 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -25.799 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: 125 Temperature: 1.028571 Total energy: -277.585531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.585531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.714877 (E_RNA) where: Base-Base interactions energy: -196.924 where: short stacking energy: -78.590 Base-Backbone interact. energy: -0.643 local terms energy: -80.147563 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -21.143 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: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -286.956991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.956991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.019166 (E_RNA) where: Base-Base interactions energy: -207.662 where: short stacking energy: -82.582 Base-Backbone interact. energy: 1.306 local terms energy: -80.662950 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -17.921 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: 4 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -237.886668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.886668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.061263 (E_RNA) where: Base-Base interactions energy: -164.059 where: short stacking energy: -63.482 Base-Backbone interact. energy: -0.820 local terms energy: -73.182741 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -11.169 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -276.412514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.412514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.461899 (E_RNA) where: Base-Base interactions energy: -206.836 where: short stacking energy: -86.252 Base-Backbone interact. energy: -0.108 local terms energy: -69.516985 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -3.510 tors. eta vs tors. theta energy: -16.067 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -222.983498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.983498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.405568 (E_RNA) where: Base-Base interactions energy: -163.483 where: short stacking energy: -60.546 Base-Backbone interact. energy: -0.899 local terms energy: -59.023211 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -5.816 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: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -234.801736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.801736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.055602 (E_RNA) where: Base-Base interactions energy: -164.396 where: short stacking energy: -64.380 Base-Backbone interact. energy: -0.209 local terms energy: -72.450840 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 2.254 (S_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: 126 Temperature: 0.900000 Total energy: -343.312415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.312415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.312415 (E_RNA) where: Base-Base interactions energy: -242.731 where: short stacking energy: -95.643 Base-Backbone interact. energy: 0.232 local terms energy: -100.812889 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -328.045219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.045219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.165932 (E_RNA) where: Base-Base interactions energy: -231.638 where: short stacking energy: -96.727 Base-Backbone interact. energy: 0.640 local terms energy: -97.168191 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -23.699 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: 3 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -291.656909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.656909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.768963 (E_RNA) where: Base-Base interactions energy: -195.516 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.180 local terms energy: -96.072437 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -18.638 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -279.667497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.667497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.950874 (E_RNA) where: Base-Base interactions energy: -202.975 where: short stacking energy: -80.476 Base-Backbone interact. energy: 0.224 local terms energy: -77.199605 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -17.349 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -265.194310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.194310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.287570 (E_RNA) where: Base-Base interactions energy: -197.453 where: short stacking energy: -78.405 Base-Backbone interact. energy: -0.075 local terms energy: -67.759791 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -11.992 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: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -250.997168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.997168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.017570 (E_RNA) where: Base-Base interactions energy: -186.210 where: short stacking energy: -60.845 Base-Backbone interact. energy: 0.488 local terms energy: -65.296102 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -9.853 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -13.005 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: 2 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -243.740288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.740288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.025141 (E_RNA) where: Base-Base interactions energy: -167.477 where: short stacking energy: -67.917 Base-Backbone interact. energy: -0.114 local terms energy: -76.433575 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -14.387 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -228.782131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.782131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.904397 (E_RNA) where: Base-Base interactions energy: -158.685 where: short stacking energy: -61.633 Base-Backbone interact. energy: -0.834 local terms energy: -69.385646 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -10.622 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -345.349606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.349606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.400337 (E_RNA) where: Base-Base interactions energy: -249.568 where: short stacking energy: -98.642 Base-Backbone interact. energy: -0.668 local terms energy: -95.164878 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -25.802 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: 5 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -329.934605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.934605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.975113 (E_RNA) where: Base-Base interactions energy: -234.918 where: short stacking energy: -97.346 Base-Backbone interact. energy: 0.625 local terms energy: -95.681559 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -24.938 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: 3 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -300.078505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.078505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.128232 (E_RNA) where: Base-Base interactions energy: -208.216 where: short stacking energy: -79.648 Base-Backbone interact. energy: 0.329 local terms energy: -92.240909 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -19.570 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: 1 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -281.384558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.384558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.578140 (E_RNA) where: Base-Base interactions energy: -197.444 where: short stacking energy: -79.553 Base-Backbone interact. energy: -0.442 local terms energy: -83.692003 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -17.786 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: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -265.185907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.185907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.801860 (E_RNA) where: Base-Base interactions energy: -194.624 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.258 local terms energy: -70.920195 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.616 (S_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: 127 Temperature: 1.221429 Total energy: -258.725070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.725070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.045465 (E_RNA) where: Base-Base interactions energy: -178.315 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.012 local terms energy: -80.718450 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -18.442 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -250.343323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.343323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.457771 (E_RNA) where: Base-Base interactions energy: -187.816 where: short stacking energy: -75.787 Base-Backbone interact. energy: -0.032 local terms energy: -62.609761 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -8.254 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -13.294 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -223.964956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.964956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.062843 (E_RNA) where: Base-Base interactions energy: -160.867 where: short stacking energy: -53.834 Base-Backbone interact. energy: -0.394 local terms energy: -62.801931 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -5.258 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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -334.022337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.022337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.060227 (E_RNA) where: Base-Base interactions energy: -239.082 where: short stacking energy: -100.404 Base-Backbone interact. energy: 0.411 local terms energy: -95.389286 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -27.125 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: 8 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -333.231683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.231683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.323938 (E_RNA) where: Base-Base interactions energy: -246.267 where: short stacking energy: -101.030 Base-Backbone interact. energy: 1.234 local terms energy: -88.291039 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -23.740 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: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -293.018563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.018563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.047075 (E_RNA) where: Base-Base interactions energy: -200.781 where: short stacking energy: -79.635 Base-Backbone interact. energy: 1.680 local terms energy: -93.946505 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -19.358 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: 1 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -284.652562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.652562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.714010 (E_RNA) where: Base-Base interactions energy: -206.599 where: short stacking energy: -81.471 Base-Backbone interact. energy: -0.938 local terms energy: -77.177614 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -18.242 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: 128 Temperature: 1.157143 Total energy: -278.485931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.485931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.679130 (E_RNA) where: Base-Base interactions energy: -188.373 where: short stacking energy: -78.256 Base-Backbone interact. energy: -0.206 local terms energy: -90.100502 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -15.353 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: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -251.279420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.279420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.582489 (E_RNA) where: Base-Base interactions energy: -197.476 where: short stacking energy: -78.977 Base-Backbone interact. energy: -0.850 local terms energy: -53.256711 where: bonds (distance) C4'-P energy: -5.614 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -16.994 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -242.412929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.412929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.401416 (E_RNA) where: Base-Base interactions energy: -179.477 where: short stacking energy: -84.080 Base-Backbone interact. energy: 2.717 local terms energy: -68.641243 where: bonds (distance) C4'-P energy: -9.473 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -217.780234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.780234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.901439 (E_RNA) where: Base-Base interactions energy: -152.245 where: short stacking energy: -48.474 Base-Backbone interact. energy: -0.460 local terms energy: -65.196473 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -4.946 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -329.721149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.721149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.805232 (E_RNA) where: Base-Base interactions energy: -238.774 where: short stacking energy: -89.544 Base-Backbone interact. energy: -0.619 local terms energy: -90.411720 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -22.123 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: 3 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -292.328788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.328788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.370077 (E_RNA) where: Base-Base interactions energy: -205.041 where: short stacking energy: -86.138 Base-Backbone interact. energy: 0.032 local terms energy: -87.361515 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -17.663 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: 8 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -325.881740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.881740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.892082 (E_RNA) where: Base-Base interactions energy: -235.693 where: short stacking energy: -92.383 Base-Backbone interact. energy: -0.143 local terms energy: -90.055942 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -23.796 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: 4 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -291.114490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.114490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.317627 (E_RNA) where: Base-Base interactions energy: -197.897 where: short stacking energy: -83.875 Base-Backbone interact. energy: -0.375 local terms energy: -93.046161 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -17.869 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: 1 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -264.803274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.803274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.284401 (E_RNA) where: Base-Base interactions energy: -182.574 where: short stacking energy: -74.512 Base-Backbone interact. energy: -0.092 local terms energy: -82.618616 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -17.725 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -254.124526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.124526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.119416 (E_RNA) where: Base-Base interactions energy: -175.377 where: short stacking energy: -72.511 Base-Backbone interact. energy: -0.381 local terms energy: -80.361196 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -277.353318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.353318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.394077 (E_RNA) where: Base-Base interactions energy: -204.339 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.568 local terms energy: -72.487056 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -9.142 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -19.550 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -179.911863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.911863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298035 (E_RNA) where: Base-Base interactions energy: -133.158 where: short stacking energy: -60.949 Base-Backbone interact. energy: -0.927 local terms energy: -54.212773 where: bonds (distance) C4'-P energy: -9.881 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 8.386 (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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -333.775276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.775276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.905105 (E_RNA) where: Base-Base interactions energy: -236.046 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.526 local terms energy: -97.334080 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -26.248 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: 3 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -308.858724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.858724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.876878 (E_RNA) where: Base-Base interactions energy: -215.341 where: short stacking energy: -96.541 Base-Backbone interact. energy: 1.199 local terms energy: -94.735249 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -24.607 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: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -296.934251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.934251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.959312 (E_RNA) where: Base-Base interactions energy: -209.990 where: short stacking energy: -88.928 Base-Backbone interact. energy: 0.088 local terms energy: -87.057793 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -16.803 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: 130 Temperature: 1.092857 Total energy: -310.709021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.709021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.882411 (E_RNA) where: Base-Base interactions energy: -228.728 where: short stacking energy: -91.599 Base-Backbone interact. energy: -0.202 local terms energy: -81.952261 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -22.664 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: 1 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -260.752939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.752939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.952090 (E_RNA) where: Base-Base interactions energy: -180.422 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.143 local terms energy: -80.387229 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -12.873 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: 2 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -248.945871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.945871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.455793 (E_RNA) where: Base-Base interactions energy: -163.596 where: short stacking energy: -65.836 Base-Backbone interact. energy: -0.233 local terms energy: -85.627192 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -14.523 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -254.435397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.435397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.641245 (E_RNA) where: Base-Base interactions energy: -180.478 where: short stacking energy: -66.176 Base-Backbone interact. energy: -0.359 local terms energy: -73.804278 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -15.962 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: 130 Temperature: 1.350000 Total energy: -188.174770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.174770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.245216 (E_RNA) where: Base-Base interactions energy: -138.116 where: short stacking energy: -52.035 Base-Backbone interact. energy: 0.406 local terms energy: -56.535052 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 6.070 (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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -340.438893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.438893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.491208 (E_RNA) where: Base-Base interactions energy: -235.359 where: short stacking energy: -98.263 Base-Backbone interact. energy: -1.255 local terms energy: -103.876925 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -25.756 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: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -303.438229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.438229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.654598 (E_RNA) where: Base-Base interactions energy: -213.067 where: short stacking energy: -100.802 Base-Backbone interact. energy: 1.874 local terms energy: -92.461365 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -24.827 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: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -294.689268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.689268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.781735 (E_RNA) where: Base-Base interactions energy: -212.921 where: short stacking energy: -84.265 Base-Backbone interact. energy: -0.167 local terms energy: -81.693642 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -20.434 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -325.864192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.864192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.864192 (E_RNA) where: Base-Base interactions energy: -238.508 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.216 local terms energy: -87.139636 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -282.082086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.082086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.299159 (E_RNA) where: Base-Base interactions energy: -205.038 where: short stacking energy: -81.335 Base-Backbone interact. energy: -0.073 local terms energy: -77.188283 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -16.606 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: 7 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -251.511804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.511804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.832762 (E_RNA) where: Base-Base interactions energy: -176.990 where: short stacking energy: -68.286 Base-Backbone interact. energy: 4.873 local terms energy: -79.715784 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -18.134 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -249.610900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.610900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.824347 (E_RNA) where: Base-Base interactions energy: -180.393 where: short stacking energy: -70.025 Base-Backbone interact. energy: 0.095 local terms energy: -69.526330 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -10.410 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: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -184.294954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.294954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.347057 (E_RNA) where: Base-Base interactions energy: -131.015 where: short stacking energy: -56.441 Base-Backbone interact. energy: 6.310 local terms energy: -65.641770 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 6.052 (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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -331.194054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.194054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.229693 (E_RNA) where: Base-Base interactions energy: -229.583 where: short stacking energy: -95.955 Base-Backbone interact. energy: -0.641 local terms energy: -101.004846 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -27.001 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: 3 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -302.340611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.340611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.427155 (E_RNA) where: Base-Base interactions energy: -208.838 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.486 local terms energy: -93.103294 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -23.036 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: 132 Temperature: 1.028571 Total energy: -334.456131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.456131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.468003 (E_RNA) where: Base-Base interactions energy: -239.000 where: short stacking energy: -101.915 Base-Backbone interact. energy: -0.351 local terms energy: -95.117303 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -24.116 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: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -298.160953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.160953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.344055 (E_RNA) where: Base-Base interactions energy: -217.325 where: short stacking energy: -86.747 Base-Backbone interact. energy: -0.416 local terms energy: -80.602606 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -16.822 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: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -280.859700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.859700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.116646 (E_RNA) where: Base-Base interactions energy: -198.999 where: short stacking energy: -79.794 Base-Backbone interact. energy: -0.100 local terms energy: -82.017722 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -16.862 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: 7 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -258.417541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.417541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.909883 (E_RNA) where: Base-Base interactions energy: -186.293 where: short stacking energy: -71.991 Base-Backbone interact. energy: 0.194 local terms energy: -72.810943 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -15.347 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: 132 Temperature: 1.285714 Total energy: -224.166424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.166424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.480648 (E_RNA) where: Base-Base interactions energy: -155.338 where: short stacking energy: -64.125 Base-Backbone interact. energy: -0.099 local terms energy: -69.043079 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -13.666 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: 132 Temperature: 1.350000 Total energy: -196.297359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.297359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.563038 (E_RNA) where: Base-Base interactions energy: -144.873 where: short stacking energy: -52.397 Base-Backbone interact. energy: -0.614 local terms energy: -61.076517 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 10.266 (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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -338.397417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.397417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.409061 (E_RNA) where: Base-Base interactions energy: -246.808 where: short stacking energy: -97.305 Base-Backbone interact. energy: -0.632 local terms energy: -90.969612 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -26.895 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: 8 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -332.697924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.697924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.930420 (E_RNA) where: Base-Base interactions energy: -236.614 where: short stacking energy: -96.176 Base-Backbone interact. energy: -1.198 local terms energy: -95.118278 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -22.420 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: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -300.493724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.493724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.569004 (E_RNA) where: Base-Base interactions energy: -211.922 where: short stacking energy: -88.071 Base-Backbone interact. energy: 0.335 local terms energy: -88.982819 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -23.168 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: 1 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -291.996002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.996002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.309671 (E_RNA) where: Base-Base interactions energy: -205.123 where: short stacking energy: -77.477 Base-Backbone interact. energy: -0.725 local terms energy: -86.461375 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -13.419 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -283.345366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.345366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.350015 (E_RNA) where: Base-Base interactions energy: -199.486 where: short stacking energy: -80.780 Base-Backbone interact. energy: 0.308 local terms energy: -84.172250 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -20.526 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: 2 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -253.904240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.904240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.045465 (E_RNA) where: Base-Base interactions energy: -180.277 where: short stacking energy: -69.102 Base-Backbone interact. energy: 0.043 local terms energy: -73.812139 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -15.239 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: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -263.242780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.242780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.461350 (E_RNA) where: Base-Base interactions energy: -183.035 where: short stacking energy: -70.799 Base-Backbone interact. energy: -0.805 local terms energy: -79.621879 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -15.303 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: 133 Temperature: 1.350000 Total energy: -193.439571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.439571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.542941 (E_RNA) where: Base-Base interactions energy: -132.486 where: short stacking energy: -49.817 Base-Backbone interact. energy: -1.134 local terms energy: -66.923084 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 7.103 (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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -340.496030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.496030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.733859 (E_RNA) where: Base-Base interactions energy: -239.802 where: short stacking energy: -92.761 Base-Backbone interact. energy: -1.307 local terms energy: -99.625469 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -22.930 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: 8 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -334.838587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.838587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.854597 (E_RNA) where: Base-Base interactions energy: -236.590 where: short stacking energy: -96.155 Base-Backbone interact. energy: -0.645 local terms energy: -97.619657 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -26.137 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: 3 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -296.826978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.826978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.859405 (E_RNA) where: Base-Base interactions energy: -206.513 where: short stacking energy: -82.839 Base-Backbone interact. energy: -0.250 local terms energy: -90.096234 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -20.176 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: 1 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -268.008979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.008979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.071756 (E_RNA) where: Base-Base interactions energy: -189.411 where: short stacking energy: -70.006 Base-Backbone interact. energy: -0.121 local terms energy: -78.540410 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -15.582 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: 4 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -267.168904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.168904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.493369 (E_RNA) where: Base-Base interactions energy: -183.130 where: short stacking energy: -66.850 Base-Backbone interact. energy: -0.351 local terms energy: -84.011659 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -17.447 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: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -245.669484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.669484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.147208 (E_RNA) where: Base-Base interactions energy: -174.076 where: short stacking energy: -61.670 Base-Backbone interact. energy: -0.229 local terms energy: -71.842101 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -9.884 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: 7 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -245.890385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.890385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.941678 (E_RNA) where: Base-Base interactions energy: -176.170 where: short stacking energy: -64.449 Base-Backbone interact. energy: 1.750 local terms energy: -71.521328 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -16.012 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: 134 Temperature: 1.350000 Total energy: -198.829832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.860355 (E_RNA) where: Base-Base interactions energy: -147.403 where: short stacking energy: -46.120 Base-Backbone interact. energy: -1.658 local terms energy: -59.799700 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 10.031 (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: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -337.773654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.773654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.785681 (E_RNA) where: Base-Base interactions energy: -241.554 where: short stacking energy: -96.743 Base-Backbone interact. energy: -0.898 local terms energy: -95.333270 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -22.582 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: 8 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -347.728391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.728391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.868094 (E_RNA) where: Base-Base interactions energy: -242.333 where: short stacking energy: -98.011 Base-Backbone interact. energy: -0.509 local terms energy: -105.025422 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -24.804 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: 135 Temperature: 1.028571 Total energy: -301.558523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.558523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.580874 (E_RNA) where: Base-Base interactions energy: -214.126 where: short stacking energy: -83.183 Base-Backbone interact. energy: 0.768 local terms energy: -88.222015 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -22.557 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: 135 Temperature: 1.092857 Total energy: -272.708439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.708439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.906732 (E_RNA) where: Base-Base interactions energy: -194.260 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.383 local terms energy: -78.264487 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -11.934 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -278.428675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.428675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.607756 (E_RNA) where: Base-Base interactions energy: -198.960 where: short stacking energy: -79.448 Base-Backbone interact. energy: -0.880 local terms energy: -78.767103 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -16.689 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: 7 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -250.042176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.042176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.448521 (E_RNA) where: Base-Base interactions energy: -171.834 where: short stacking energy: -63.226 Base-Backbone interact. energy: -0.053 local terms energy: -78.561921 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -13.780 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -248.168633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.168633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.304772 (E_RNA) where: Base-Base interactions energy: -173.145 where: short stacking energy: -65.096 Base-Backbone interact. energy: -0.114 local terms energy: -75.045969 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -12.458 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: 135 Temperature: 1.350000 Total energy: -192.494123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.494123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.818375 (E_RNA) where: Base-Base interactions energy: -142.982 where: short stacking energy: -55.457 Base-Backbone interact. energy: 0.075 local terms energy: -57.911733 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 8.324 (S_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: 136 Temperature: 0.900000 Total energy: -338.362959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.362959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.416780 (E_RNA) where: Base-Base interactions energy: -245.174 where: short stacking energy: -100.686 Base-Backbone interact. energy: -1.078 local terms energy: -92.164754 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -22.050 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: 5 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -322.873499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.873499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.023034 (E_RNA) where: Base-Base interactions energy: -236.868 where: short stacking energy: -96.675 Base-Backbone interact. energy: -0.669 local terms energy: -85.485295 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -24.452 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: 4 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -281.054501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.054501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.133471 (E_RNA) where: Base-Base interactions energy: -198.784 where: short stacking energy: -74.973 Base-Backbone interact. energy: -0.624 local terms energy: -81.726021 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -15.850 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: 3 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -296.806234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.806234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.975814 (E_RNA) where: Base-Base interactions energy: -212.463 where: short stacking energy: -86.685 Base-Backbone interact. energy: 1.596 local terms energy: -86.108792 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -23.345 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: 1 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -301.698144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.698144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.765772 (E_RNA) where: Base-Base interactions energy: -218.826 where: short stacking energy: -92.056 Base-Backbone interact. energy: -0.313 local terms energy: -82.627271 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -18.539 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: 7 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -240.590652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.590652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.925582 (E_RNA) where: Base-Base interactions energy: -167.931 where: short stacking energy: -63.036 Base-Backbone interact. energy: -0.763 local terms energy: -72.231032 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -7.485 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: 6 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -201.545305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.545305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.410009 (E_RNA) where: Base-Base interactions energy: -135.856 where: short stacking energy: -51.195 Base-Backbone interact. energy: -0.274 local terms energy: -76.280481 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 10.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -235.753403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.753403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.018578 (E_RNA) where: Base-Base interactions energy: -157.340 where: short stacking energy: -51.672 Base-Backbone interact. energy: -0.888 local terms energy: -77.790396 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -12.535 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: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -331.016204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.016204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.194984 (E_RNA) where: Base-Base interactions energy: -240.187 where: short stacking energy: -87.789 Base-Backbone interact. energy: -0.354 local terms energy: -90.653768 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -22.305 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: 137 Temperature: 0.964286 Total energy: -284.108157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.108157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.140074 (E_RNA) where: Base-Base interactions energy: -207.594 where: short stacking energy: -83.870 Base-Backbone interact. energy: -0.213 local terms energy: -76.332704 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -15.399 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: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -328.447398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.447398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.553054 (E_RNA) where: Base-Base interactions energy: -227.711 where: short stacking energy: -96.231 Base-Backbone interact. energy: -0.648 local terms energy: -100.193873 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -25.225 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: 3 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -309.068692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.068692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.274306 (E_RNA) where: Base-Base interactions energy: -208.273 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.107 local terms energy: -100.894528 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -23.375 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: 1 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -279.749282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.749282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.750395 (E_RNA) where: Base-Base interactions energy: -195.325 where: short stacking energy: -73.349 Base-Backbone interact. energy: 0.210 local terms energy: -84.634581 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -15.566 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: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -254.923680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.923680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.295432 (E_RNA) where: Base-Base interactions energy: -179.937 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.555 local terms energy: -74.803764 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -13.355 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: 137 Temperature: 1.285714 Total energy: -198.169080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.169080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.839360 (E_RNA) where: Base-Base interactions energy: -142.869 where: short stacking energy: -56.751 Base-Backbone interact. energy: -0.199 local terms energy: -60.770579 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -12.767 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -221.458154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.458154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.109444 (E_RNA) where: Base-Base interactions energy: -153.500 where: short stacking energy: -54.919 Base-Backbone interact. energy: -0.343 local terms energy: -68.266304 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -12.397 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: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -335.350827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.350827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.356973 (E_RNA) where: Base-Base interactions energy: -235.839 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.527 local terms energy: -98.991449 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -24.177 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: 4 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -291.662126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.662126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.839833 (E_RNA) where: Base-Base interactions energy: -199.145 where: short stacking energy: -77.380 Base-Backbone interact. energy: -1.086 local terms energy: -91.608547 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -17.057 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: 5 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -335.884588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.884588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.030912 (E_RNA) where: Base-Base interactions energy: -233.514 where: short stacking energy: -100.577 Base-Backbone interact. energy: -0.328 local terms energy: -102.189394 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -23.838 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: 3 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -305.325678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.325678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.344124 (E_RNA) where: Base-Base interactions energy: -216.223 where: short stacking energy: -85.014 Base-Backbone interact. energy: 0.560 local terms energy: -89.680445 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -21.861 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: 1 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -280.236229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.236229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.365726 (E_RNA) where: Base-Base interactions energy: -196.925 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.773 local terms energy: -82.668225 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -17.113 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -246.695077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.695077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.074279 (E_RNA) where: Base-Base interactions energy: -165.221 where: short stacking energy: -63.211 Base-Backbone interact. energy: 0.878 local terms energy: -82.731863 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -20.069 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -250.104057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.104057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.181821 (E_RNA) where: Base-Base interactions energy: -172.735 where: short stacking energy: -65.884 Base-Backbone interact. energy: 0.844 local terms energy: -78.290191 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -15.390 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -175.487723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.487723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.620842 (E_RNA) where: Base-Base interactions energy: -113.262 where: short stacking energy: -36.377 Base-Backbone interact. energy: 1.315 local terms energy: -64.673885 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 1.133 (S_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: 139 Temperature: 0.900000 Total energy: -331.311033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.311033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.357648 (E_RNA) where: Base-Base interactions energy: -235.831 where: short stacking energy: -91.777 Base-Backbone interact. energy: -0.920 local terms energy: -94.606604 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -24.895 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: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -334.216676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.216676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.485002 (E_RNA) where: Base-Base interactions energy: -236.232 where: short stacking energy: -93.965 Base-Backbone interact. energy: -0.396 local terms energy: -97.856477 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -22.662 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: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -289.475161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.475161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.604255 (E_RNA) where: Base-Base interactions energy: -202.977 where: short stacking energy: -80.166 Base-Backbone interact. energy: -0.334 local terms energy: -86.292855 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -13.382 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -283.094710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.094710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.110663 (E_RNA) where: Base-Base interactions energy: -208.802 where: short stacking energy: -78.973 Base-Backbone interact. energy: -0.218 local terms energy: -74.090683 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -16.497 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: 3 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -285.415059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.415059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.473840 (E_RNA) where: Base-Base interactions energy: -201.662 where: short stacking energy: -78.446 Base-Backbone interact. energy: -0.317 local terms energy: -83.495506 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -17.588 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: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -260.992801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.992801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.050214 (E_RNA) where: Base-Base interactions energy: -187.485 where: short stacking energy: -74.141 Base-Backbone interact. energy: -0.024 local terms energy: -73.541379 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -13.357 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: 7 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -238.140749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.140749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.689535 (E_RNA) where: Base-Base interactions energy: -162.814 where: short stacking energy: -59.779 Base-Backbone interact. energy: -0.330 local terms energy: -75.545794 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -15.230 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: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -187.790995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.790995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.855288 (E_RNA) where: Base-Base interactions energy: -131.965 where: short stacking energy: -50.834 Base-Backbone interact. energy: -0.714 local terms energy: -61.176083 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 6.064 (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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -339.228923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.228923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.753621 (E_RNA) where: Base-Base interactions energy: -233.846 where: short stacking energy: -99.520 Base-Backbone interact. energy: -1.071 local terms energy: -104.836880 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -24.888 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -334.759964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.759964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.812709 (E_RNA) where: Base-Base interactions energy: -234.110 where: short stacking energy: -96.101 Base-Backbone interact. energy: -0.563 local terms energy: -100.139635 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -24.627 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: 1 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -291.354701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.354701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.464068 (E_RNA) where: Base-Base interactions energy: -201.060 where: short stacking energy: -92.290 Base-Backbone interact. energy: -0.562 local terms energy: -89.842627 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -20.840 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -280.645717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.645717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.719181 (E_RNA) where: Base-Base interactions energy: -195.392 where: short stacking energy: -71.529 Base-Backbone interact. energy: -0.097 local terms energy: -85.230554 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -14.846 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: 2 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -263.686379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.686379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.798384 (E_RNA) where: Base-Base interactions energy: -189.708 where: short stacking energy: -74.211 Base-Backbone interact. energy: -0.382 local terms energy: -73.708043 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -12.787 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: 3 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -294.504258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.504258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.616898 (E_RNA) where: Base-Base interactions energy: -202.486 where: short stacking energy: -77.814 Base-Backbone interact. energy: 0.070 local terms energy: -92.200434 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -20.892 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: 6 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -196.065238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.065238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.403975 (E_RNA) where: Base-Base interactions energy: -130.760 where: short stacking energy: -52.371 Base-Backbone interact. energy: -0.565 local terms energy: -68.079244 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -5.044 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -264.068295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.068295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.307489 (E_RNA) where: Base-Base interactions energy: -195.602 where: short stacking energy: -76.122 Base-Backbone interact. energy: 0.591 local terms energy: -69.296692 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -13.162 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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -339.060354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.060354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.162949 (E_RNA) where: Base-Base interactions energy: -236.398 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.620 local terms energy: -102.144960 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -26.058 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: 8 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -327.438365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.438365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.536169 (E_RNA) where: Base-Base interactions energy: -233.176 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.506 local terms energy: -93.853786 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -20.239 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: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -294.443702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.443702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.459565 (E_RNA) where: Base-Base interactions energy: -209.869 where: short stacking energy: -88.343 Base-Backbone interact. energy: -0.085 local terms energy: -84.505374 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -22.055 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: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -282.137150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.137150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.294369 (E_RNA) where: Base-Base interactions energy: -204.497 where: short stacking energy: -80.759 Base-Backbone interact. energy: -1.796 local terms energy: -76.001656 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -17.311 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: 2 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -282.135094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.135094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.363361 (E_RNA) where: Base-Base interactions energy: -201.193 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.191 local terms energy: -80.979856 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -16.190 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -273.872894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.872894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.965995 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -76.356 Base-Backbone interact. energy: 3.117 local terms energy: -75.546664 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -19.291 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -175.283597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.283597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.988414 (E_RNA) where: Base-Base interactions energy: -118.113 where: short stacking energy: -43.145 Base-Backbone interact. energy: -0.335 local terms energy: -62.540820 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -258.843239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.843239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.853777 (E_RNA) where: Base-Base interactions energy: -195.188 where: short stacking energy: -75.332 Base-Backbone interact. energy: 2.612 local terms energy: -66.278014 where: bonds (distance) C4'-P energy: -7.010 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -16.580 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -343.933094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.933094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.000014 (E_RNA) where: Base-Base interactions energy: -245.156 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.560 local terms energy: -98.284557 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -26.159 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: 8 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -313.251008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.251008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.433285 (E_RNA) where: Base-Base interactions energy: -225.805 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.704 local terms energy: -86.924209 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -21.734 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: 1 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -311.718714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.718714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.731187 (E_RNA) where: Base-Base interactions energy: -223.936 where: short stacking energy: -96.279 Base-Backbone interact. energy: 0.508 local terms energy: -88.303885 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -22.304 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: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -283.867501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.867501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.888332 (E_RNA) where: Base-Base interactions energy: -204.396 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.426 local terms energy: -79.066104 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -15.267 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: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -287.305598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.305598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.486784 (E_RNA) where: Base-Base interactions energy: -203.357 where: short stacking energy: -78.989 Base-Backbone interact. energy: -0.164 local terms energy: -83.966609 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -19.194 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: 3 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -301.076334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.076334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.277624 (E_RNA) where: Base-Base interactions energy: -210.915 where: short stacking energy: -84.064 Base-Backbone interact. energy: -0.259 local terms energy: -90.103891 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -22.074 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: 7 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -260.788893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.788893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.883597 (E_RNA) where: Base-Base interactions energy: -182.719 where: short stacking energy: -66.157 Base-Backbone interact. energy: -1.354 local terms energy: -76.810454 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -14.550 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: 142 Temperature: 1.350000 Total energy: -194.386573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.386573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.002815 (E_RNA) where: Base-Base interactions energy: -135.622 where: short stacking energy: -48.133 Base-Backbone interact. energy: -1.491 local terms energy: -59.889847 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -335.705757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.705757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.797706 (E_RNA) where: Base-Base interactions energy: -239.363 where: short stacking energy: -100.469 Base-Backbone interact. energy: -0.474 local terms energy: -95.960737 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -24.394 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -319.744533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.744533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.744533 (E_RNA) where: Base-Base interactions energy: -224.322 where: short stacking energy: -97.625 Base-Backbone interact. energy: 0.927 local terms energy: -96.349516 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -314.917345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.917345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.001759 (E_RNA) where: Base-Base interactions energy: -224.909 where: short stacking energy: -91.613 Base-Backbone interact. energy: -0.511 local terms energy: -89.582074 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -24.323 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: 2 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -292.045150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.045150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.147902 (E_RNA) where: Base-Base interactions energy: -206.441 where: short stacking energy: -81.405 Base-Backbone interact. energy: -0.181 local terms energy: -85.526350 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -21.047 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: 4 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -285.419235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.419235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.675572 (E_RNA) where: Base-Base interactions energy: -210.460 where: short stacking energy: -85.808 Base-Backbone interact. energy: -0.248 local terms energy: -74.967345 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -18.683 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: 3 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -273.427381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.427381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.611318 (E_RNA) where: Base-Base interactions energy: -195.843 where: short stacking energy: -75.365 Base-Backbone interact. energy: -0.030 local terms energy: -77.737579 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -20.127 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: 7 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -268.583179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.583179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.947082 (E_RNA) where: Base-Base interactions energy: -208.094 where: short stacking energy: -75.365 Base-Backbone interact. energy: 0.342 local terms energy: -61.194934 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -16.128 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -190.091975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.091975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.589461 (E_RNA) where: Base-Base interactions energy: -130.653 where: short stacking energy: -49.424 Base-Backbone interact. energy: 3.129 local terms energy: -65.065711 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -334.356863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.356863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.569726 (E_RNA) where: Base-Base interactions energy: -245.448 where: short stacking energy: -103.545 Base-Backbone interact. energy: -0.242 local terms energy: -88.880014 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -22.601 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: 1 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -315.310162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.310162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.515866 (E_RNA) where: Base-Base interactions energy: -228.308 where: short stacking energy: -99.535 Base-Backbone interact. energy: -0.234 local terms energy: -86.973965 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -21.157 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: 144 Temperature: 1.028571 Total energy: -330.195627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.195627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.240854 (E_RNA) where: Base-Base interactions energy: -230.302 where: short stacking energy: -92.029 Base-Backbone interact. energy: 1.606 local terms energy: -101.544430 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -26.498 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: 2 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -289.781822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.781822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.966845 (E_RNA) where: Base-Base interactions energy: -206.656 where: short stacking energy: -79.706 Base-Backbone interact. energy: 0.020 local terms energy: -83.330299 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -18.172 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: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -285.439322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.439322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.479662 (E_RNA) where: Base-Base interactions energy: -205.178 where: short stacking energy: -90.993 Base-Backbone interact. energy: -0.371 local terms energy: -79.930435 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -19.908 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: 3 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -259.379471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.379471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.667056 (E_RNA) where: Base-Base interactions energy: -192.965 where: short stacking energy: -66.924 Base-Backbone interact. energy: -0.534 local terms energy: -66.167982 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -16.637 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -281.908797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.908797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.007734 (E_RNA) where: Base-Base interactions energy: -205.605 where: short stacking energy: -81.949 Base-Backbone interact. energy: 1.341 local terms energy: -77.744102 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -19.835 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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -218.219308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.219308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.986812 (E_RNA) where: Base-Base interactions energy: -155.872 where: short stacking energy: -55.841 Base-Backbone interact. energy: -0.123 local terms energy: -62.991139 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -5.922 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -337.303762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.303762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.319472 (E_RNA) where: Base-Base interactions energy: -239.338 where: short stacking energy: -97.630 Base-Backbone interact. energy: -0.445 local terms energy: -97.535801 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -25.356 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: 8 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -323.428510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.428510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.444578 (E_RNA) where: Base-Base interactions energy: -232.061 where: short stacking energy: -95.940 Base-Backbone interact. energy: -0.601 local terms energy: -90.782774 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -25.038 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: 1 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -312.394326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.394326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.448186 (E_RNA) where: Base-Base interactions energy: -216.579 where: short stacking energy: -92.003 Base-Backbone interact. energy: -0.325 local terms energy: -95.544444 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -22.680 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: 2 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -306.120179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.120179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.355383 (E_RNA) where: Base-Base interactions energy: -216.385 where: short stacking energy: -87.425 Base-Backbone interact. energy: -0.202 local terms energy: -89.768566 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -19.107 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: 145 Temperature: 1.157143 Total energy: -293.461496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.461496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.791479 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -82.269 Base-Backbone interact. energy: -0.399 local terms energy: -84.897730 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -21.501 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: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -281.066484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.066484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.254428 (E_RNA) where: Base-Base interactions energy: -202.924 where: short stacking energy: -70.053 Base-Backbone interact. energy: 0.349 local terms energy: -78.679249 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -16.751 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -264.837921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.837921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.571801 (E_RNA) where: Base-Base interactions energy: -184.409 where: short stacking energy: -67.146 Base-Backbone interact. energy: -0.244 local terms energy: -80.918983 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -20.734 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: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -227.234290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.234290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.387017 (E_RNA) where: Base-Base interactions energy: -157.302 where: short stacking energy: -49.253 Base-Backbone interact. energy: -0.047 local terms energy: -71.037872 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -332.956198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.956198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.001946 (E_RNA) where: Base-Base interactions energy: -234.280 where: short stacking energy: -95.963 Base-Backbone interact. energy: -1.049 local terms energy: -97.672908 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -23.030 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: 8 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -316.687135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.687135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.786549 (E_RNA) where: Base-Base interactions energy: -228.939 where: short stacking energy: -93.040 Base-Backbone interact. energy: -0.497 local terms energy: -87.349801 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -23.753 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: 1 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -310.761530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.761530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.774168 (E_RNA) where: Base-Base interactions energy: -219.928 where: short stacking energy: -92.486 Base-Backbone interact. energy: -0.485 local terms energy: -90.360682 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -23.761 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: 2 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -264.944559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.944559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.074137 (E_RNA) where: Base-Base interactions energy: -185.215 where: short stacking energy: -75.221 Base-Backbone interact. energy: -0.278 local terms energy: -79.581323 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -18.867 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -286.255698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.255698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.713739 (E_RNA) where: Base-Base interactions energy: -202.655 where: short stacking energy: -84.056 Base-Backbone interact. energy: 0.248 local terms energy: -84.306868 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -19.140 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: 4 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -275.454672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.454672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.059791 (E_RNA) where: Base-Base interactions energy: -198.913 where: short stacking energy: -71.652 Base-Backbone interact. energy: -0.816 local terms energy: -76.330526 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -15.592 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: 6 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -238.612207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.612207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.216860 (E_RNA) where: Base-Base interactions energy: -154.449 where: short stacking energy: -57.048 Base-Backbone interact. energy: 0.019 local terms energy: -85.787521 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 1.605 (S_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: 146 Temperature: 1.350000 Total energy: -253.138118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.138118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.511096 (E_RNA) where: Base-Base interactions energy: -182.652 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.182 local terms energy: -70.677130 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -2.753 tors. eta vs tors. theta energy: -16.928 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: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -336.951211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.951211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.960380 (E_RNA) where: Base-Base interactions energy: -237.179 where: short stacking energy: -97.715 Base-Backbone interact. energy: -0.455 local terms energy: -99.326528 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -23.426 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: 8 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -315.177700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.177700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.255582 (E_RNA) where: Base-Base interactions energy: -225.831 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.412 local terms energy: -89.012247 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -22.254 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: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -312.594737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.594737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.651540 (E_RNA) where: Base-Base interactions energy: -214.910 where: short stacking energy: -88.970 Base-Backbone interact. energy: 0.736 local terms energy: -98.478100 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -21.602 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: 7 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -300.265059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.265059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.327549 (E_RNA) where: Base-Base interactions energy: -206.141 where: short stacking energy: -78.253 Base-Backbone interact. energy: 0.504 local terms energy: -94.690494 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -20.812 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: 2 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -265.077251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.077251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.346048 (E_RNA) where: Base-Base interactions energy: -185.694 where: short stacking energy: -73.189 Base-Backbone interact. energy: -0.129 local terms energy: -79.522894 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -18.403 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -278.847123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.847123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.921476 (E_RNA) where: Base-Base interactions energy: -209.301 where: short stacking energy: -87.056 Base-Backbone interact. energy: 0.091 local terms energy: -69.711983 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -8.152 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -20.509 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: 147 Temperature: 1.285714 Total energy: -248.604142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.604142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.912015 (E_RNA) where: Base-Base interactions energy: -176.141 where: short stacking energy: -68.709 Base-Backbone interact. energy: -0.295 local terms energy: -72.475528 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -15.126 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -269.590141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.590141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835605 (E_RNA) where: Base-Base interactions energy: -186.774 where: short stacking energy: -76.429 Base-Backbone interact. energy: -0.192 local terms energy: -82.869746 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -22.225 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: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -332.291347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.291347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.412577 (E_RNA) where: Base-Base interactions energy: -235.450 where: short stacking energy: -94.230 Base-Backbone interact. energy: -1.484 local terms energy: -95.477694 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -22.899 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: 8 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -318.346613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.346613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.591495 (E_RNA) where: Base-Base interactions energy: -225.700 where: short stacking energy: -84.487 Base-Backbone interact. energy: 0.296 local terms energy: -93.188038 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -22.825 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: 7 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -302.894518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.894518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.894518 (E_RNA) where: Base-Base interactions energy: -211.453 where: short stacking energy: -84.267 Base-Backbone interact. energy: 0.682 local terms energy: -92.124069 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -21.263 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -297.004783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.004783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.108913 (E_RNA) where: Base-Base interactions energy: -212.072 where: short stacking energy: -86.946 Base-Backbone interact. energy: -0.171 local terms energy: -84.865820 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -17.106 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: 148 Temperature: 1.157143 Total energy: -290.952672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.952672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.123958 (E_RNA) where: Base-Base interactions energy: -211.596 where: short stacking energy: -94.335 Base-Backbone interact. energy: -0.209 local terms energy: -79.319184 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -22.209 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: 2 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -255.397788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.397788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.817598 (E_RNA) where: Base-Base interactions energy: -187.947 where: short stacking energy: -74.415 Base-Backbone interact. energy: -0.654 local terms energy: -67.216331 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -7.341 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -16.359 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -269.320723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.320723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.602953 (E_RNA) where: Base-Base interactions energy: -196.129 where: short stacking energy: -67.023 Base-Backbone interact. energy: -0.873 local terms energy: -72.600411 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -15.569 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -242.975667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.975667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.216320 (E_RNA) where: Base-Base interactions energy: -164.497 where: short stacking energy: -60.113 Base-Backbone interact. energy: -0.320 local terms energy: -78.399164 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -15.287 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -328.290443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.290443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.331461 (E_RNA) where: Base-Base interactions energy: -227.454 where: short stacking energy: -86.303 Base-Backbone interact. energy: -0.698 local terms energy: -100.178685 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -23.983 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -326.569844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.569844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.604281 (E_RNA) where: Base-Base interactions energy: -237.390 where: short stacking energy: -93.833 Base-Backbone interact. energy: -0.565 local terms energy: -88.650245 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -20.017 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: 7 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -298.472922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.472922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.757593 (E_RNA) where: Base-Base interactions energy: -209.715 where: short stacking energy: -84.450 Base-Backbone interact. energy: -0.296 local terms energy: -88.745883 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -18.858 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: 1 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -305.826669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.826669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.878534 (E_RNA) where: Base-Base interactions energy: -211.525 where: short stacking energy: -93.213 Base-Backbone interact. energy: -0.129 local terms energy: -94.224298 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -21.738 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: 149 Temperature: 1.157143 Total energy: -281.597914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.597914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.805453 (E_RNA) where: Base-Base interactions energy: -210.295 where: short stacking energy: -72.716 Base-Backbone interact. energy: -0.237 local terms energy: -71.273301 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -18.772 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: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -291.849153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.849153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.951845 (E_RNA) where: Base-Base interactions energy: -219.437 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.413 local terms energy: -72.102528 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -21.828 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: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -255.133930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.133930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.418885 (E_RNA) where: Base-Base interactions energy: -188.197 where: short stacking energy: -76.781 Base-Backbone interact. energy: 0.307 local terms energy: -67.528865 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -12.695 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: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -245.257806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.257806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.995160 (E_RNA) where: Base-Base interactions energy: -171.116 where: short stacking energy: -71.537 Base-Backbone interact. energy: -0.476 local terms energy: -74.403511 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -16.150 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -335.346539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.346539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.406933 (E_RNA) where: Base-Base interactions energy: -238.301 where: short stacking energy: -91.749 Base-Backbone interact. energy: -1.003 local terms energy: -96.103033 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -21.700 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: 8 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -325.260556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.260556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.333955 (E_RNA) where: Base-Base interactions energy: -236.753 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.521 local terms energy: -88.060282 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -22.195 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -309.576739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.576739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.626889 (E_RNA) where: Base-Base interactions energy: -216.748 where: short stacking energy: -80.538 Base-Backbone interact. energy: 0.182 local terms energy: -93.060998 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -20.166 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: 1 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -297.071492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.071492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.380699 (E_RNA) where: Base-Base interactions energy: -216.638 where: short stacking energy: -88.660 Base-Backbone interact. energy: 0.469 local terms energy: -81.211363 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -17.624 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: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -296.027373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.027373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.118568 (E_RNA) where: Base-Base interactions energy: -201.046 where: short stacking energy: -75.327 Base-Backbone interact. energy: -0.508 local terms energy: -94.563841 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -24.278 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -275.669262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.669262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.724844 (E_RNA) where: Base-Base interactions energy: -211.715 where: short stacking energy: -71.036 Base-Backbone interact. energy: 1.050 local terms energy: -65.059924 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -18.188 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: 150 Temperature: 1.285714 Total energy: -246.781849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.781849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.165936 (E_RNA) where: Base-Base interactions energy: -163.885 where: short stacking energy: -68.966 Base-Backbone interact. energy: -0.796 local terms energy: -82.485192 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -16.567 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -264.694516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.694516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.241308 (E_RNA) where: Base-Base interactions energy: -187.017 where: short stacking energy: -73.173 Base-Backbone interact. energy: -0.117 local terms energy: -78.107029 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -335.628128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.628128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.997311 (E_RNA) where: Base-Base interactions energy: -247.549 where: short stacking energy: -105.079 Base-Backbone interact. energy: 0.180 local terms energy: -88.627762 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -23.478 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -312.087041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.087041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.092134 (E_RNA) where: Base-Base interactions energy: -222.984 where: short stacking energy: -86.864 Base-Backbone interact. energy: 0.489 local terms energy: -89.597625 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -20.152 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: 151 Temperature: 1.028571 Total energy: -322.919529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.919529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.074553 (E_RNA) where: Base-Base interactions energy: -227.258 where: short stacking energy: -86.650 Base-Backbone interact. energy: -1.445 local terms energy: -94.371880 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -20.606 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: 1 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -294.732182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.732182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.896987 (E_RNA) where: Base-Base interactions energy: -206.757 where: short stacking energy: -84.520 Base-Backbone interact. energy: -0.563 local terms energy: -87.576217 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -19.701 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: 3 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -312.135655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.135655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.136254 (E_RNA) where: Base-Base interactions energy: -230.476 where: short stacking energy: -94.496 Base-Backbone interact. energy: 0.498 local terms energy: -82.158672 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -24.900 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: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -263.346767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.346767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.546507 (E_RNA) where: Base-Base interactions energy: -182.282 where: short stacking energy: -76.786 Base-Backbone interact. energy: -0.403 local terms energy: -80.860794 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -17.784 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: 151 Temperature: 1.285714 Total energy: -268.208619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.208619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.481970 (E_RNA) where: Base-Base interactions energy: -194.984 where: short stacking energy: -65.925 Base-Backbone interact. energy: -0.550 local terms energy: -72.948225 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -17.934 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: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -262.928018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.928018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.084266 (E_RNA) where: Base-Base interactions energy: -186.902 where: short stacking energy: -67.399 Base-Backbone interact. energy: -0.285 local terms energy: -75.897365 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -15.174 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -347.204107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.204107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.461612 (E_RNA) where: Base-Base interactions energy: -246.937 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.284 local terms energy: -100.240276 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -25.578 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -310.458178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.458178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.460096 (E_RNA) where: Base-Base interactions energy: -227.267 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.223 local terms energy: -82.969841 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -21.689 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: 1 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -311.774723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.774723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.823732 (E_RNA) where: Base-Base interactions energy: -221.912 where: short stacking energy: -85.227 Base-Backbone interact. energy: -0.048 local terms energy: -89.863937 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -18.003 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: 8 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -331.181799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.181799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.341325 (E_RNA) where: Base-Base interactions energy: -236.578 where: short stacking energy: -93.400 Base-Backbone interact. energy: -1.067 local terms energy: -93.696010 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -20.620 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: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -292.807502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.807502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.355214 (E_RNA) where: Base-Base interactions energy: -218.858 where: short stacking energy: -85.843 Base-Backbone interact. energy: 0.372 local terms energy: -74.869392 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -19.270 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: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -254.422151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.422151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.486340 (E_RNA) where: Base-Base interactions energy: -187.116 where: short stacking energy: -72.042 Base-Backbone interact. energy: -0.159 local terms energy: -67.211578 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -15.082 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -266.527623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.527623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.613020 (E_RNA) where: Base-Base interactions energy: -187.936 where: short stacking energy: -66.449 Base-Backbone interact. energy: -0.525 local terms energy: -78.151503 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -17.672 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -274.084938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.084938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.148021 (E_RNA) where: Base-Base interactions energy: -187.709 where: short stacking energy: -66.507 Base-Backbone interact. energy: -1.107 local terms energy: -85.332413 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -18.800 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -339.622628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.622628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.700374 (E_RNA) where: Base-Base interactions energy: -243.015 where: short stacking energy: -101.770 Base-Backbone interact. energy: 0.173 local terms energy: -96.858586 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -23.170 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: 1 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -310.037291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.037291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.246123 (E_RNA) where: Base-Base interactions energy: -221.191 where: short stacking energy: -88.018 Base-Backbone interact. energy: -1.069 local terms energy: -87.986288 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -18.464 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: 7 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -306.627409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.627409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.637742 (E_RNA) where: Base-Base interactions energy: -216.413 where: short stacking energy: -77.667 Base-Backbone interact. energy: 0.397 local terms energy: -90.620993 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -18.830 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: 8 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -308.286018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.286018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.376925 (E_RNA) where: Base-Base interactions energy: -218.390 where: short stacking energy: -85.327 Base-Backbone interact. energy: -0.600 local terms energy: -89.387420 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -21.881 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -298.731495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.731495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.042586 (E_RNA) where: Base-Base interactions energy: -212.016 where: short stacking energy: -78.973 Base-Backbone interact. energy: -0.329 local terms energy: -86.697777 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -22.718 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: 2 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -264.430819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.430819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.633931 (E_RNA) where: Base-Base interactions energy: -196.345 where: short stacking energy: -74.606 Base-Backbone interact. energy: -0.391 local terms energy: -67.898515 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -14.838 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: 6 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -236.700421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.700421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.091275 (E_RNA) where: Base-Base interactions energy: -158.209 where: short stacking energy: -59.903 Base-Backbone interact. energy: -0.273 local terms energy: -78.608705 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -15.271 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -271.694210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.694210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.137474 (E_RNA) where: Base-Base interactions energy: -194.827 where: short stacking energy: -69.118 Base-Backbone interact. energy: -1.034 local terms energy: -76.276361 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -19.029 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: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -325.367446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.367446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.547737 (E_RNA) where: Base-Base interactions energy: -235.127 where: short stacking energy: -96.576 Base-Backbone interact. energy: -1.150 local terms energy: -89.271048 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -21.043 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: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -332.218408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.218408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.383734 (E_RNA) where: Base-Base interactions energy: -240.360 where: short stacking energy: -98.795 Base-Backbone interact. energy: 2.659 local terms energy: -94.682168 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -24.442 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: 8 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -317.633702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.633702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.633702 (E_RNA) where: Base-Base interactions energy: -231.186 where: short stacking energy: -90.281 Base-Backbone interact. energy: -1.196 local terms energy: -85.251370 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -294.507667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.507667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.644386 (E_RNA) where: Base-Base interactions energy: -204.978 where: short stacking energy: -78.915 Base-Backbone interact. energy: -1.402 local terms energy: -88.264625 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -22.991 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: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -294.441332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.441332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.590002 (E_RNA) where: Base-Base interactions energy: -211.499 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.628 local terms energy: -82.462934 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -20.131 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: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -262.505220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.505220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.666029 (E_RNA) where: Base-Base interactions energy: -179.409 where: short stacking energy: -63.490 Base-Backbone interact. energy: 0.236 local terms energy: -83.493036 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -13.875 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: 4 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -284.477808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.477808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.192452 (E_RNA) where: Base-Base interactions energy: -208.811 where: short stacking energy: -94.353 Base-Backbone interact. energy: -0.216 local terms energy: -76.165712 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -3.492 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -239.117710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.117710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.135354 (E_RNA) where: Base-Base interactions energy: -181.602 where: short stacking energy: -69.439 Base-Backbone interact. energy: -0.502 local terms energy: -57.032103 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -3.264 tors. eta vs tors. theta energy: -13.480 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: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -330.569116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.569116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.659610 (E_RNA) where: Base-Base interactions energy: -233.770 where: short stacking energy: -91.116 Base-Backbone interact. energy: 0.149 local terms energy: -97.039396 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -19.835 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: 8 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -334.321517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.321517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.433545 (E_RNA) where: Base-Base interactions energy: -240.122 where: short stacking energy: -99.244 Base-Backbone interact. energy: -0.425 local terms energy: -93.886379 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -25.016 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: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -318.323997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.323997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.352324 (E_RNA) where: Base-Base interactions energy: -223.550 where: short stacking energy: -92.516 Base-Backbone interact. energy: -0.667 local terms energy: -94.135472 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -21.834 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: 7 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -294.890994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.890994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.072414 (E_RNA) where: Base-Base interactions energy: -216.983 where: short stacking energy: -86.114 Base-Backbone interact. energy: -0.505 local terms energy: -77.584612 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -18.454 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -280.354246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.354246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.569285 (E_RNA) where: Base-Base interactions energy: -202.390 where: short stacking energy: -71.809 Base-Backbone interact. energy: -1.121 local terms energy: -77.058253 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -15.482 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: 4 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -294.771166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.771166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.143725 (E_RNA) where: Base-Base interactions energy: -211.273 where: short stacking energy: -85.838 Base-Backbone interact. energy: -0.496 local terms energy: -83.374559 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -24.570 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: 155 Temperature: 1.285714 Total energy: -257.932070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.932070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.112206 (E_RNA) where: Base-Base interactions energy: -173.687 where: short stacking energy: -59.482 Base-Backbone interact. energy: -0.585 local terms energy: -83.840994 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -6.648 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -210.989364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.989364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.907428 (E_RNA) where: Base-Base interactions energy: -146.543 where: short stacking energy: -57.962 Base-Backbone interact. energy: 1.721 local terms energy: -67.085516 where: bonds (distance) C4'-P energy: -10.133 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -6.647 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: 156 Temperature: 0.900000 Total energy: -330.772307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.772307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.929075 (E_RNA) where: Base-Base interactions energy: -231.236 where: short stacking energy: -98.517 Base-Backbone interact. energy: -0.954 local terms energy: -98.739634 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -22.136 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: 8 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -327.513667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.513667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.894002 (E_RNA) where: Base-Base interactions energy: -231.285 where: short stacking energy: -95.551 Base-Backbone interact. energy: 1.054 local terms energy: -97.662117 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -25.082 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: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -308.554077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.554077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.554077 (E_RNA) where: Base-Base interactions energy: -216.365 where: short stacking energy: -77.368 Base-Backbone interact. energy: -0.406 local terms energy: -91.782788 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -320.074701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.074701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.262066 (E_RNA) where: Base-Base interactions energy: -220.876 where: short stacking energy: -92.319 Base-Backbone interact. energy: -0.163 local terms energy: -99.223676 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -23.882 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: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -319.241688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.241688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.337606 (E_RNA) where: Base-Base interactions energy: -222.148 where: short stacking energy: -91.151 Base-Backbone interact. energy: 0.462 local terms energy: -97.651606 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -25.571 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -279.262531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.262531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.520960 (E_RNA) where: Base-Base interactions energy: -202.151 where: short stacking energy: -77.839 Base-Backbone interact. energy: -1.523 local terms energy: -75.847384 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -18.955 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: 2 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -251.246922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.246922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.429178 (E_RNA) where: Base-Base interactions energy: -184.643 where: short stacking energy: -66.596 Base-Backbone interact. energy: 0.263 local terms energy: -67.049097 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -15.375 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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -243.160123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.160123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.416331 (E_RNA) where: Base-Base interactions energy: -172.399 where: short stacking energy: -57.009 Base-Backbone interact. energy: -0.590 local terms energy: -70.428033 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -15.113 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: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -333.483827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.483827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.508012 (E_RNA) where: Base-Base interactions energy: -232.435 where: short stacking energy: -93.687 Base-Backbone interact. energy: -0.584 local terms energy: -100.489594 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -26.241 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: 157 Temperature: 0.964286 Total energy: -311.192838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.192838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.400953 (E_RNA) where: Base-Base interactions energy: -222.531 where: short stacking energy: -84.708 Base-Backbone interact. energy: 4.012 local terms energy: -92.881769 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -21.689 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: 8 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -326.630001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.630001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.762684 (E_RNA) where: Base-Base interactions energy: -234.251 where: short stacking energy: -95.157 Base-Backbone interact. energy: -0.559 local terms energy: -91.952776 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -24.612 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: 4 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -312.122569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.122569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.192947 (E_RNA) where: Base-Base interactions energy: -220.695 where: short stacking energy: -87.046 Base-Backbone interact. energy: -1.007 local terms energy: -90.490679 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -23.496 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: 5 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -314.900013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.900013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.916469 (E_RNA) where: Base-Base interactions energy: -219.800 where: short stacking energy: -85.043 Base-Backbone interact. energy: -0.381 local terms energy: -94.735592 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -23.676 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: 3 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -289.740896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.740896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.831071 (E_RNA) where: Base-Base interactions energy: -212.926 where: short stacking energy: -75.484 Base-Backbone interact. energy: -0.541 local terms energy: -76.364509 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -22.917 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: 157 Temperature: 1.285714 Total energy: -248.491412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.491412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.578979 (E_RNA) where: Base-Base interactions energy: -175.026 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.280 local terms energy: -73.273167 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -12.372 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: 157 Temperature: 1.350000 Total energy: -234.959978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.959978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.524110 (E_RNA) where: Base-Base interactions energy: -163.035 where: short stacking energy: -63.234 Base-Backbone interact. energy: -0.029 local terms energy: -72.460283 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -12.925 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: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -320.878272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.878272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.029670 (E_RNA) where: Base-Base interactions energy: -229.990 where: short stacking energy: -87.792 Base-Backbone interact. energy: -0.233 local terms energy: -90.806937 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -23.276 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: 7 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -306.236717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.236717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.681203 (E_RNA) where: Base-Base interactions energy: -212.947 where: short stacking energy: -84.124 Base-Backbone interact. energy: -0.460 local terms energy: -93.274146 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -20.438 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -327.158454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.158454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.367515 (E_RNA) where: Base-Base interactions energy: -229.236 where: short stacking energy: -95.186 Base-Backbone interact. energy: -0.619 local terms energy: -97.512534 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -26.404 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: 4 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -315.128280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.128280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.141878 (E_RNA) where: Base-Base interactions energy: -222.341 where: short stacking energy: -88.395 Base-Backbone interact. energy: -0.493 local terms energy: -92.307060 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -23.342 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: 3 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -292.271033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.271033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.381160 (E_RNA) where: Base-Base interactions energy: -203.248 where: short stacking energy: -69.217 Base-Backbone interact. energy: -1.197 local terms energy: -87.936082 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -20.402 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -304.477915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.477915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.784250 (E_RNA) where: Base-Base interactions energy: -220.091 where: short stacking energy: -90.611 Base-Backbone interact. energy: 0.018 local terms energy: -84.710793 where: bonds (distance) C4'-P energy: -9.244 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -23.773 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: 2 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -247.219060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.230921 (E_RNA) where: Base-Base interactions energy: -183.165 where: short stacking energy: -71.362 Base-Backbone interact. energy: -0.922 local terms energy: -63.144063 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -15.371 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: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -223.220347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.220347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.327870 (E_RNA) where: Base-Base interactions energy: -166.753 where: short stacking energy: -57.990 Base-Backbone interact. energy: -0.633 local terms energy: -55.941578 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -2.367 tors. eta vs tors. theta energy: -10.163 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -316.186716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.186716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.607675 (E_RNA) where: Base-Base interactions energy: -227.944 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.211 local terms energy: -88.452291 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -19.578 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -342.655814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.655814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.721960 (E_RNA) where: Base-Base interactions energy: -239.480 where: short stacking energy: -96.426 Base-Backbone interact. energy: 0.428 local terms energy: -103.669918 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -24.517 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: 7 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -325.336104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.336104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.420987 (E_RNA) where: Base-Base interactions energy: -228.669 where: short stacking energy: -90.423 Base-Backbone interact. energy: -0.177 local terms energy: -96.575361 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -24.530 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: 4 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -319.471505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.471505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.599458 (E_RNA) where: Base-Base interactions energy: -219.489 where: short stacking energy: -85.861 Base-Backbone interact. energy: 0.080 local terms energy: -100.190391 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -23.109 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: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -309.831809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.831809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.893359 (E_RNA) where: Base-Base interactions energy: -230.366 where: short stacking energy: -87.496 Base-Backbone interact. energy: -0.560 local terms energy: -78.968041 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -20.961 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: 5 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -286.648832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.648832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.767003 (E_RNA) where: Base-Base interactions energy: -204.974 where: short stacking energy: -79.114 Base-Backbone interact. energy: -0.567 local terms energy: -81.225831 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -15.851 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: 2 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -236.089912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.089912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.162832 (E_RNA) where: Base-Base interactions energy: -170.452 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.391 local terms energy: -65.319136 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -11.971 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -257.269819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.269819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.272366 (E_RNA) where: Base-Base interactions energy: -179.297 where: short stacking energy: -68.980 Base-Backbone interact. energy: -0.150 local terms energy: -77.824889 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -17.896 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: 160 Temperature: 0.900000 Total energy: -332.659959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.659959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.672439 (E_RNA) where: Base-Base interactions energy: -241.339 where: short stacking energy: -89.422 Base-Backbone interact. energy: -1.563 local terms energy: -89.770423 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -19.184 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: 8 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -327.877405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.877405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.281171 (E_RNA) where: Base-Base interactions energy: -239.834 where: short stacking energy: -98.936 Base-Backbone interact. energy: -0.548 local terms energy: -87.898227 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -23.433 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -311.064743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.064743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.131766 (E_RNA) where: Base-Base interactions energy: -222.351 where: short stacking energy: -81.822 Base-Backbone interact. energy: 1.337 local terms energy: -90.118384 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -26.131 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: 4 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -323.361551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.361551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.363183 (E_RNA) where: Base-Base interactions energy: -228.788 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.976 local terms energy: -93.598600 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -28.156 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: 5 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -309.240867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.240867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.422999 (E_RNA) where: Base-Base interactions energy: -222.107 where: short stacking energy: -84.624 Base-Backbone interact. energy: -1.113 local terms energy: -86.202359 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -19.707 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: 3 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -300.389333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.389333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.610101 (E_RNA) where: Base-Base interactions energy: -215.182 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.341 local terms energy: -85.087138 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -22.522 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: 6 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -286.693486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.693486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.805419 (E_RNA) where: Base-Base interactions energy: -210.164 where: short stacking energy: -81.902 Base-Backbone interact. energy: -0.429 local terms energy: -76.211913 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -22.489 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: 160 Temperature: 1.350000 Total energy: -231.223901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.223901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.427473 (E_RNA) where: Base-Base interactions energy: -157.110 where: short stacking energy: -54.395 Base-Backbone interact. energy: -0.205 local terms energy: -74.112518 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -11.566 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: 161 Temperature: 0.900000 Total energy: -327.975891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.975891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.064169 (E_RNA) where: Base-Base interactions energy: -230.422 where: short stacking energy: -88.696 Base-Backbone interact. energy: -0.237 local terms energy: -97.405506 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -22.306 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: 7 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -320.884000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.884000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.059437 (E_RNA) where: Base-Base interactions energy: -232.711 where: short stacking energy: -100.875 Base-Backbone interact. energy: -0.550 local terms energy: -87.798528 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -24.298 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: 161 Temperature: 1.028571 Total energy: -327.357234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.357234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.428049 (E_RNA) where: Base-Base interactions energy: -229.024 where: short stacking energy: -99.533 Base-Backbone interact. energy: 0.386 local terms energy: -98.790370 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -25.461 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: 5 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -305.885321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.885321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.053180 (E_RNA) where: Base-Base interactions energy: -220.040 where: short stacking energy: -85.296 Base-Backbone interact. energy: -1.399 local terms energy: -84.613402 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -19.363 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: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -319.016197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.016197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.038929 (E_RNA) where: Base-Base interactions energy: -224.441 where: short stacking energy: -85.942 Base-Backbone interact. energy: -0.982 local terms energy: -93.615954 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -26.877 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: 6 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -270.219813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.219813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.234093 (E_RNA) where: Base-Base interactions energy: -201.383 where: short stacking energy: -73.496 Base-Backbone interact. energy: 0.535 local terms energy: -69.385572 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -17.275 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: 3 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -281.065380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.065380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.115050 (E_RNA) where: Base-Base interactions energy: -200.533 where: short stacking energy: -69.852 Base-Backbone interact. energy: 0.155 local terms energy: -80.736271 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -15.163 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: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -246.532443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.532443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.574409 (E_RNA) where: Base-Base interactions energy: -185.100 where: short stacking energy: -74.672 Base-Backbone interact. energy: 1.632 local terms energy: -63.106525 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -12.258 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: 162 Temperature: 0.900000 Total energy: -331.054622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.054622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.101052 (E_RNA) where: Base-Base interactions energy: -229.261 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.820 local terms energy: -101.019715 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -23.547 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: 7 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -325.752855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.752855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.966912 (E_RNA) where: Base-Base interactions energy: -229.777 where: short stacking energy: -98.396 Base-Backbone interact. energy: 0.195 local terms energy: -96.384677 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -25.744 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: 5 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -318.261145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.261145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.306570 (E_RNA) where: Base-Base interactions energy: -226.972 where: short stacking energy: -89.297 Base-Backbone interact. energy: -0.173 local terms energy: -91.161601 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -19.648 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: 8 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -320.637422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.637422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.822835 (E_RNA) where: Base-Base interactions energy: -229.227 where: short stacking energy: -91.363 Base-Backbone interact. energy: -1.078 local terms energy: -90.517732 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -24.846 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -307.638147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.638147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.714856 (E_RNA) where: Base-Base interactions energy: -216.420 where: short stacking energy: -88.536 Base-Backbone interact. energy: -0.552 local terms energy: -90.742662 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -24.499 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: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -292.137329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.137329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.279043 (E_RNA) where: Base-Base interactions energy: -206.982 where: short stacking energy: -79.518 Base-Backbone interact. energy: -0.781 local terms energy: -84.516555 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -20.407 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: 3 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -263.248644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.248644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.758956 (E_RNA) where: Base-Base interactions energy: -191.196 where: short stacking energy: -73.898 Base-Backbone interact. energy: -1.535 local terms energy: -71.027790 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -14.562 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: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -264.453322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.453322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.624543 (E_RNA) where: Base-Base interactions energy: -186.577 where: short stacking energy: -70.271 Base-Backbone interact. energy: 1.509 local terms energy: -79.557023 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -14.756 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: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -332.241108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.241108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.328298 (E_RNA) where: Base-Base interactions energy: -232.910 where: short stacking energy: -94.173 Base-Backbone interact. energy: -0.498 local terms energy: -98.920492 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -22.571 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: 5 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -328.380161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.380161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.427213 (E_RNA) where: Base-Base interactions energy: -246.625 where: short stacking energy: -87.089 Base-Backbone interact. energy: -0.630 local terms energy: -81.172669 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -19.151 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: 7 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -321.469958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.469958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.516266 (E_RNA) where: Base-Base interactions energy: -236.542 where: short stacking energy: -101.517 Base-Backbone interact. energy: -0.317 local terms energy: -84.657183 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -23.507 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: 163 Temperature: 1.092857 Total energy: -307.724166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.724166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.039035 (E_RNA) where: Base-Base interactions energy: -222.963 where: short stacking energy: -82.405 Base-Backbone interact. energy: -0.585 local terms energy: -84.491310 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -20.840 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: 8 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -311.039955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.039955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089143 (E_RNA) where: Base-Base interactions energy: -221.201 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.729 local terms energy: -89.159161 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -21.020 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: 3 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -283.033560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.033560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.145486 (E_RNA) where: Base-Base interactions energy: -202.441 where: short stacking energy: -76.338 Base-Backbone interact. energy: -0.086 local terms energy: -80.618185 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -15.128 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: 163 Temperature: 1.285714 Total energy: -274.007429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.007429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.176801 (E_RNA) where: Base-Base interactions energy: -191.399 where: short stacking energy: -76.514 Base-Backbone interact. energy: 0.941 local terms energy: -83.718253 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -19.852 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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -242.465174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.465174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.641788 (E_RNA) where: Base-Base interactions energy: -176.960 where: short stacking energy: -63.529 Base-Backbone interact. energy: 2.696 local terms energy: -68.377657 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -16.744 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -333.596129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.596129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.601692 (E_RNA) where: Base-Base interactions energy: -236.057 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.278 local terms energy: -97.266040 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -22.633 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: 1 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -326.317802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.317802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.339038 (E_RNA) where: Base-Base interactions energy: -222.459 where: short stacking energy: -79.841 Base-Backbone interact. energy: -0.277 local terms energy: -103.603818 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -24.247 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: 7 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -333.788777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.788777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.797858 (E_RNA) where: Base-Base interactions energy: -241.348 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.441 local terms energy: -92.009157 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -24.363 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: 4 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -322.675458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.675458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.773598 (E_RNA) where: Base-Base interactions energy: -223.315 where: short stacking energy: -85.650 Base-Backbone interact. energy: -0.374 local terms energy: -99.084044 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -25.669 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: 8 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -317.735948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.735948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.055996 (E_RNA) where: Base-Base interactions energy: -220.338 where: short stacking energy: -90.090 Base-Backbone interact. energy: -0.883 local terms energy: -96.834075 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -24.072 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -286.244963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.244963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.368925 (E_RNA) where: Base-Base interactions energy: -210.713 where: short stacking energy: -81.251 Base-Backbone interact. energy: -1.431 local terms energy: -74.224192 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -17.037 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: 164 Temperature: 1.285714 Total energy: -282.896804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.896804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.197494 (E_RNA) where: Base-Base interactions energy: -201.784 where: short stacking energy: -73.437 Base-Backbone interact. energy: -0.762 local terms energy: -80.651271 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -17.514 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -253.200025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.200025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.352866 (E_RNA) where: Base-Base interactions energy: -180.675 where: short stacking energy: -75.318 Base-Backbone interact. energy: -0.270 local terms energy: -72.408534 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -13.620 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -339.441610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.441610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.477174 (E_RNA) where: Base-Base interactions energy: -244.273 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.050 local terms energy: -95.153726 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -24.903 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: 7 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -335.832810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.832810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.973416 (E_RNA) where: Base-Base interactions energy: -235.828 where: short stacking energy: -92.379 Base-Backbone interact. energy: -0.398 local terms energy: -99.747169 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -23.877 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: 1 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -306.614752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.614752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.880559 (E_RNA) where: Base-Base interactions energy: -225.733 where: short stacking energy: -82.203 Base-Backbone interact. energy: -0.674 local terms energy: -80.473625 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -14.071 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -330.381454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.381454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.392795 (E_RNA) where: Base-Base interactions energy: -239.936 where: short stacking energy: -97.605 Base-Backbone interact. energy: 0.972 local terms energy: -91.428752 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -25.138 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: 165 Temperature: 1.157143 Total energy: -310.745216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.745216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.811651 (E_RNA) where: Base-Base interactions energy: -227.464 where: short stacking energy: -88.684 Base-Backbone interact. energy: 0.459 local terms energy: -83.806762 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -23.960 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: 3 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -284.506928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.506928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.863870 (E_RNA) where: Base-Base interactions energy: -208.526 where: short stacking energy: -77.192 Base-Backbone interact. energy: -1.528 local terms energy: -74.809845 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -18.417 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -285.786841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.786841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.034400 (E_RNA) where: Base-Base interactions energy: -208.664 where: short stacking energy: -85.959 Base-Backbone interact. energy: 0.080 local terms energy: -77.451221 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -19.749 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: 165 Temperature: 1.350000 Total energy: -230.400153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.400153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.835607 (E_RNA) where: Base-Base interactions energy: -163.259 where: short stacking energy: -64.490 Base-Backbone interact. energy: -0.372 local terms energy: -67.205095 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -12.684 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -341.781190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.781190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.924132 (E_RNA) where: Base-Base interactions energy: -244.862 where: short stacking energy: -94.263 Base-Backbone interact. energy: -0.341 local terms energy: -96.721119 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -22.529 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: 5 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -307.445841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.445841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.469472 (E_RNA) where: Base-Base interactions energy: -212.228 where: short stacking energy: -83.636 Base-Backbone interact. energy: -1.039 local terms energy: -94.202516 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -21.207 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: 166 Temperature: 1.028571 Total energy: -327.395136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.395136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.624633 (E_RNA) where: Base-Base interactions energy: -240.002 where: short stacking energy: -97.759 Base-Backbone interact. energy: -0.882 local terms energy: -86.740542 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -23.504 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: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -306.914549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.914549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.417557 (E_RNA) where: Base-Base interactions energy: -216.990 where: short stacking energy: -81.200 Base-Backbone interact. energy: -0.346 local terms energy: -90.081715 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -21.642 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -281.430926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.430926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.451427 (E_RNA) where: Base-Base interactions energy: -204.296 where: short stacking energy: -81.911 Base-Backbone interact. energy: 3.707 local terms energy: -80.863201 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -16.864 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: 4 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -305.763499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.763499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.963586 (E_RNA) where: Base-Base interactions energy: -216.887 where: short stacking energy: -88.092 Base-Backbone interact. energy: 0.553 local terms energy: -89.628861 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -22.221 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: 6 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -266.720952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.720952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.917771 (E_RNA) where: Base-Base interactions energy: -192.236 where: short stacking energy: -76.142 Base-Backbone interact. energy: 0.742 local terms energy: -75.424031 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -16.967 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: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -217.904588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.904588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.269363 (E_RNA) where: Base-Base interactions energy: -147.590 where: short stacking energy: -58.078 Base-Backbone interact. energy: -0.184 local terms energy: -70.495798 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -7.883 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -332.929840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.929840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.929840 (E_RNA) where: Base-Base interactions energy: -242.941 where: short stacking energy: -90.234 Base-Backbone interact. energy: -0.273 local terms energy: -89.715829 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -306.407734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.407734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.506408 (E_RNA) where: Base-Base interactions energy: -217.041 where: short stacking energy: -85.122 Base-Backbone interact. energy: -0.973 local terms energy: -88.492988 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -20.427 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: 8 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -313.916712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.916712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.080742 (E_RNA) where: Base-Base interactions energy: -223.662 where: short stacking energy: -81.576 Base-Backbone interact. energy: -0.364 local terms energy: -90.055125 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -22.159 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -303.634861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.634861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.829551 (E_RNA) where: Base-Base interactions energy: -208.467 where: short stacking energy: -78.460 Base-Backbone interact. energy: -0.353 local terms energy: -95.010394 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -22.454 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: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -298.822162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.822162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.826443 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -84.751 Base-Backbone interact. energy: -1.138 local terms energy: -75.118947 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -21.615 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: 167 Temperature: 1.221429 Total energy: -301.353157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.353157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.755880 (E_RNA) where: Base-Base interactions energy: -221.233 where: short stacking energy: -81.154 Base-Backbone interact. energy: 0.425 local terms energy: -80.947648 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -19.467 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: 6 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -265.878146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.878146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.321688 (E_RNA) where: Base-Base interactions energy: -186.687 where: short stacking energy: -72.852 Base-Backbone interact. energy: -0.327 local terms energy: -79.307329 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -12.866 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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -232.724216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.724216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.418626 (E_RNA) where: Base-Base interactions energy: -157.930 where: short stacking energy: -66.925 Base-Backbone interact. energy: -0.447 local terms energy: -76.041224 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 1.694 (S_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: 168 Temperature: 0.900000 Total energy: -326.930700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.930700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.017899 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -86.442 Base-Backbone interact. energy: 0.242 local terms energy: -93.958393 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -23.521 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: 5 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -309.979111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.979111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.140843 (E_RNA) where: Base-Base interactions energy: -221.592 where: short stacking energy: -73.026 Base-Backbone interact. energy: -0.654 local terms energy: -87.895224 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -19.495 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: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -320.780487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.780487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.022792 (E_RNA) where: Base-Base interactions energy: -232.077 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.748 local terms energy: -88.197478 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -22.380 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: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -317.214286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.214286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.214286 (E_RNA) where: Base-Base interactions energy: -234.635 where: short stacking energy: -83.797 Base-Backbone interact. energy: 0.097 local terms energy: -82.676425 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -297.785714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.785714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.860884 (E_RNA) where: Base-Base interactions energy: -221.430 where: short stacking energy: -78.437 Base-Backbone interact. energy: 0.682 local terms energy: -77.113269 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -14.871 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: 3 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -294.509100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.509100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.878406 (E_RNA) where: Base-Base interactions energy: -210.693 where: short stacking energy: -77.730 Base-Backbone interact. energy: -0.436 local terms energy: -83.749652 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -22.337 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: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -210.196989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.196989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.759064 (E_RNA) where: Base-Base interactions energy: -144.922 where: short stacking energy: -58.111 Base-Backbone interact. energy: 0.249 local terms energy: -69.086313 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -252.785031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.785031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.309768 (E_RNA) where: Base-Base interactions energy: -183.464 where: short stacking energy: -72.021 Base-Backbone interact. energy: 1.124 local terms energy: -70.970531 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -19.525 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -348.313987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.313987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.474264 (E_RNA) where: Base-Base interactions energy: -241.973 where: short stacking energy: -103.517 Base-Backbone interact. energy: 0.034 local terms energy: -106.535326 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -27.605 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: 8 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -337.857859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.857859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.029271 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -97.882 Base-Backbone interact. energy: -0.018 local terms energy: -93.638553 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -23.420 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: 5 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -305.801646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.801646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.896515 (E_RNA) where: Base-Base interactions energy: -213.900 where: short stacking energy: -73.894 Base-Backbone interact. energy: -1.905 local terms energy: -90.092031 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -20.399 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: 1 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -313.496196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.496196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.687575 (E_RNA) where: Base-Base interactions energy: -224.467 where: short stacking energy: -87.152 Base-Backbone interact. energy: -0.585 local terms energy: -88.635641 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -20.133 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -287.783105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.783105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.071513 (E_RNA) where: Base-Base interactions energy: -202.658 where: short stacking energy: -78.521 Base-Backbone interact. energy: -1.469 local terms energy: -83.944515 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -16.921 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: 3 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -307.470326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.470326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.554766 (E_RNA) where: Base-Base interactions energy: -226.062 where: short stacking energy: -90.952 Base-Backbone interact. energy: -0.492 local terms energy: -81.000143 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -24.457 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: 2 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -222.327383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.327383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.877562 (E_RNA) where: Base-Base interactions energy: -155.709 where: short stacking energy: -58.142 Base-Backbone interact. energy: -1.011 local terms energy: -68.157827 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -264.523408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.523408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.726671 (E_RNA) where: Base-Base interactions energy: -199.807 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.416 local terms energy: -64.504042 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -18.087 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: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -333.508879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.508879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.518982 (E_RNA) where: Base-Base interactions energy: -232.342 where: short stacking energy: -96.103 Base-Backbone interact. energy: -0.512 local terms energy: -100.664950 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -25.415 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: 8 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -316.787194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.787194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.978295 (E_RNA) where: Base-Base interactions energy: -234.122 where: short stacking energy: -95.759 Base-Backbone interact. energy: -0.624 local terms energy: -82.231678 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -22.950 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: 1 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -299.175378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.175378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.186923 (E_RNA) where: Base-Base interactions energy: -219.681 where: short stacking energy: -79.276 Base-Backbone interact. energy: -0.730 local terms energy: -78.775568 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -20.239 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -308.983240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.983240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.997664 (E_RNA) where: Base-Base interactions energy: -226.426 where: short stacking energy: -81.543 Base-Backbone interact. energy: -0.872 local terms energy: -81.699297 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -21.010 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: 170 Temperature: 1.157143 Total energy: -301.585534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.585534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.643061 (E_RNA) where: Base-Base interactions energy: -211.306 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.609 local terms energy: -89.727919 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -16.935 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -298.750856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.750856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.848045 (E_RNA) where: Base-Base interactions energy: -209.386 where: short stacking energy: -82.341 Base-Backbone interact. energy: 0.125 local terms energy: -89.586287 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -22.332 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: 6 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -277.006295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.006295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.396128 (E_RNA) where: Base-Base interactions energy: -197.389 where: short stacking energy: -83.828 Base-Backbone interact. energy: 0.975 local terms energy: -80.981732 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -20.891 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: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -207.490654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.490654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.834231 (E_RNA) where: Base-Base interactions energy: -136.613 where: short stacking energy: -52.650 Base-Backbone interact. energy: 0.628 local terms energy: -73.849556 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 2.344 (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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -329.090168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.090168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.183213 (E_RNA) where: Base-Base interactions energy: -227.256 where: short stacking energy: -95.548 Base-Backbone interact. energy: 0.936 local terms energy: -102.863420 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -24.128 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: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -321.398983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.398983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.507048 (E_RNA) where: Base-Base interactions energy: -231.921 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.132 local terms energy: -89.454535 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -23.619 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: 8 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -325.036031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.036031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.051263 (E_RNA) where: Base-Base interactions energy: -238.176 where: short stacking energy: -95.845 Base-Backbone interact. energy: 0.974 local terms energy: -87.848704 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -19.847 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: 5 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -331.536095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.536095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.569077 (E_RNA) where: Base-Base interactions energy: -238.895 where: short stacking energy: -100.290 Base-Backbone interact. energy: -0.281 local terms energy: -92.393520 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -24.403 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: 171 Temperature: 1.157143 Total energy: -296.950833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.950833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.005292 (E_RNA) where: Base-Base interactions energy: -221.038 where: short stacking energy: -76.160 Base-Backbone interact. energy: -0.337 local terms energy: -75.629968 where: bonds (distance) C4'-P energy: -8.120 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -19.738 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: 6 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -276.803357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.803357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.406509 (E_RNA) where: Base-Base interactions energy: -192.281 where: short stacking energy: -74.366 Base-Backbone interact. energy: 0.849 local terms energy: -85.974505 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -19.227 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -286.456215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.456215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.649433 (E_RNA) where: Base-Base interactions energy: -200.022 where: short stacking energy: -68.730 Base-Backbone interact. energy: -0.600 local terms energy: -86.027147 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -19.642 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: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -213.829529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.829529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.934231 (E_RNA) where: Base-Base interactions energy: -140.603 where: short stacking energy: -54.230 Base-Backbone interact. energy: -1.072 local terms energy: -73.259131 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 1.105 (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: 172 Temperature: 0.900000 Total energy: -333.375378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.375378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.381582 (E_RNA) where: Base-Base interactions energy: -233.408 where: short stacking energy: -88.350 Base-Backbone interact. energy: -0.939 local terms energy: -99.033655 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -24.633 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: 7 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -322.991122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.991122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.160336 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.395 local terms energy: -95.540301 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -23.741 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -344.175931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.175931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.289846 (E_RNA) where: Base-Base interactions energy: -254.493 where: short stacking energy: -99.017 Base-Backbone interact. energy: -0.271 local terms energy: -89.525503 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -21.523 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -325.100534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.100534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.299331 (E_RNA) where: Base-Base interactions energy: -230.200 where: short stacking energy: -91.867 Base-Backbone interact. energy: 1.019 local terms energy: -96.118857 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -21.710 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -291.347574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.347574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.769972 (E_RNA) where: Base-Base interactions energy: -219.670 where: short stacking energy: -84.589 Base-Backbone interact. energy: -0.225 local terms energy: -71.874640 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -16.095 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -291.330530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.330530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.369495 (E_RNA) where: Base-Base interactions energy: -221.176 where: short stacking energy: -88.178 Base-Backbone interact. energy: 0.123 local terms energy: -70.316712 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -7.687 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -21.207 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: 3 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -304.283040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.283040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.522262 (E_RNA) where: Base-Base interactions energy: -211.436 where: short stacking energy: -84.666 Base-Backbone interact. energy: -1.253 local terms energy: -91.833391 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -22.582 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -223.272026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.272026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.665446 (E_RNA) where: Base-Base interactions energy: -166.549 where: short stacking energy: -64.748 Base-Backbone interact. energy: -0.226 local terms energy: -56.890813 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -10.877 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: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -337.903869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.903869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.061557 (E_RNA) where: Base-Base interactions energy: -240.313 where: short stacking energy: -97.772 Base-Backbone interact. energy: -0.679 local terms energy: -97.069720 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -25.911 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: 173 Temperature: 0.964286 Total energy: -324.311024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.311024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.394158 (E_RNA) where: Base-Base interactions energy: -229.127 where: short stacking energy: -97.626 Base-Backbone interact. energy: -0.909 local terms energy: -94.358259 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -25.815 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: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -328.596834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.596834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.778857 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.403 local terms energy: -86.193952 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -22.230 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: 6 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -302.443672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.443672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.496714 (E_RNA) where: Base-Base interactions energy: -212.207 where: short stacking energy: -78.966 Base-Backbone interact. energy: 0.153 local terms energy: -90.443272 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -20.795 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -306.678777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.678777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.890042 (E_RNA) where: Base-Base interactions energy: -222.425 where: short stacking energy: -95.079 Base-Backbone interact. energy: 0.915 local terms energy: -85.379721 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -22.736 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: 3 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -290.316235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.316235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.409739 (E_RNA) where: Base-Base interactions energy: -213.324 where: short stacking energy: -81.087 Base-Backbone interact. energy: -0.481 local terms energy: -76.604514 where: bonds (distance) C4'-P energy: -7.954 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -20.692 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -315.553776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.553776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.954529 (E_RNA) where: Base-Base interactions energy: -226.009 where: short stacking energy: -79.948 Base-Backbone interact. energy: -0.362 local terms energy: -89.583630 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -20.539 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -213.275124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.275124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.995806 (E_RNA) where: Base-Base interactions energy: -160.523 where: short stacking energy: -60.878 Base-Backbone interact. energy: -0.177 local terms energy: -53.295731 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -4.828 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. 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: -336.181328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.181328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.405181 (E_RNA) where: Base-Base interactions energy: -238.241 where: short stacking energy: -102.408 Base-Backbone interact. energy: -0.749 local terms energy: -97.414989 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -25.265 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: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -318.489620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.489620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.517312 (E_RNA) where: Base-Base interactions energy: -220.137 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.600 local terms energy: -97.780308 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -23.318 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: 8 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -336.165872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.165872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.414811 (E_RNA) where: Base-Base interactions energy: -246.707 where: short stacking energy: -92.757 Base-Backbone interact. energy: 0.920 local terms energy: -90.628556 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -23.475 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -310.632326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.632326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.699123 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -77.877 Base-Backbone interact. energy: -1.033 local terms energy: -92.190354 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -22.005 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: 174 Temperature: 1.157143 Total energy: -307.451294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.451294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.996498 (E_RNA) where: Base-Base interactions energy: -214.670 where: short stacking energy: -84.244 Base-Backbone interact. energy: 0.921 local terms energy: -94.247383 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -22.979 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -290.328642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.328642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.607391 (E_RNA) where: Base-Base interactions energy: -216.069 where: short stacking energy: -81.755 Base-Backbone interact. energy: -0.378 local terms energy: -74.160305 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -8.860 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -20.134 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: 174 Temperature: 1.285714 Total energy: -280.391468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.391468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.047782 (E_RNA) where: Base-Base interactions energy: -202.070 where: short stacking energy: -77.638 Base-Backbone interact. energy: -0.745 local terms energy: -78.232913 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -227.522106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.522106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.835416 (E_RNA) where: Base-Base interactions energy: -167.938 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.666 local terms energy: -59.231561 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -10.736 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: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -344.899893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.899893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.975497 (E_RNA) where: Base-Base interactions energy: -252.383 where: short stacking energy: -97.577 Base-Backbone interact. energy: -0.698 local terms energy: -91.893745 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -23.304 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: 8 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -333.440341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.440341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.614188 (E_RNA) where: Base-Base interactions energy: -238.827 where: short stacking energy: -97.120 Base-Backbone interact. energy: -0.947 local terms energy: -93.840460 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -22.471 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: 175 Temperature: 1.028571 Total energy: -310.786324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.786324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.856007 (E_RNA) where: Base-Base interactions energy: -218.857 where: short stacking energy: -84.876 Base-Backbone interact. energy: -0.590 local terms energy: -91.409057 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -19.849 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: 6 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -307.163041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.163041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.211161 (E_RNA) where: Base-Base interactions energy: -212.087 where: short stacking energy: -77.488 Base-Backbone interact. energy: -0.662 local terms energy: -94.461564 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -21.043 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: 3 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -310.295503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.295503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.421868 (E_RNA) where: Base-Base interactions energy: -224.253 where: short stacking energy: -90.142 Base-Backbone interact. energy: -0.216 local terms energy: -85.952209 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -23.241 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -291.582346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.582346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.657337 (E_RNA) where: Base-Base interactions energy: -210.428 where: short stacking energy: -76.342 Base-Backbone interact. energy: -0.339 local terms energy: -80.890999 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -17.210 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: 4 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -291.003736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.003736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.230222 (E_RNA) where: Base-Base interactions energy: -210.448 where: short stacking energy: -80.342 Base-Backbone interact. energy: -0.244 local terms energy: -80.538290 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -17.918 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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -233.072949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.072949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.575851 (E_RNA) where: Base-Base interactions energy: -163.222 where: short stacking energy: -59.388 Base-Backbone interact. energy: -0.397 local terms energy: -69.956683 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -7.357 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: 176 Temperature: 0.900000 Total energy: -345.659515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.659515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.858835 (E_RNA) where: Base-Base interactions energy: -248.528 where: short stacking energy: -100.854 Base-Backbone interact. energy: -0.442 local terms energy: -96.888252 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -24.230 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: 8 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -326.109122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.109122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.201639 (E_RNA) where: Base-Base interactions energy: -234.823 where: short stacking energy: -92.409 Base-Backbone interact. energy: 0.302 local terms energy: -91.681096 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -22.339 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: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -318.171434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.171434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.271295 (E_RNA) where: Base-Base interactions energy: -218.839 where: short stacking energy: -87.183 Base-Backbone interact. energy: -0.472 local terms energy: -98.959986 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -24.670 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: 6 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -307.966620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.966620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.065858 (E_RNA) where: Base-Base interactions energy: -221.066 where: short stacking energy: -87.537 Base-Backbone interact. energy: 0.198 local terms energy: -87.198400 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -16.500 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: 3 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -304.110198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.110198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.210234 (E_RNA) where: Base-Base interactions energy: -219.846 where: short stacking energy: -84.864 Base-Backbone interact. energy: -1.421 local terms energy: -82.943838 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -21.037 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: 5 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -289.166836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.166836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.597710 (E_RNA) where: Base-Base interactions energy: -204.791 where: short stacking energy: -72.115 Base-Backbone interact. energy: -0.689 local terms energy: -84.118502 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -18.391 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -270.944616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.944616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.196338 (E_RNA) where: Base-Base interactions energy: -195.719 where: short stacking energy: -75.496 Base-Backbone interact. energy: -0.531 local terms energy: -74.945766 where: bonds (distance) C4'-P energy: -9.173 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -18.336 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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -228.035701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.035701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.968417 (E_RNA) where: Base-Base interactions energy: -166.376 where: short stacking energy: -63.492 Base-Backbone interact. energy: -0.312 local terms energy: -62.280287 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. 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: -346.929959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.929959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.072707 (E_RNA) where: Base-Base interactions energy: -247.412 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.803 local terms energy: -98.857859 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -26.163 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: 8 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -313.274083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.274083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.474240 (E_RNA) where: Base-Base interactions energy: -228.888 where: short stacking energy: -88.706 Base-Backbone interact. energy: -0.357 local terms energy: -84.229285 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -17.745 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: 7 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -315.774976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.774976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.937381 (E_RNA) where: Base-Base interactions energy: -224.138 where: short stacking energy: -92.888 Base-Backbone interact. energy: 1.077 local terms energy: -92.876952 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -20.027 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: 3 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -328.994415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.994415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.036090 (E_RNA) where: Base-Base interactions energy: -239.830 where: short stacking energy: -96.141 Base-Backbone interact. energy: -0.776 local terms energy: -88.429973 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -21.537 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: 177 Temperature: 1.157143 Total energy: -302.413393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.413393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.413393 (E_RNA) where: Base-Base interactions energy: -216.357 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.414 local terms energy: -85.642763 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -283.188346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.188346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.229776 (E_RNA) where: Base-Base interactions energy: -204.405 where: short stacking energy: -74.080 Base-Backbone interact. energy: -0.514 local terms energy: -78.311143 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -2.856 tors. eta vs tors. theta energy: -19.972 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -279.405520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.405520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.545300 (E_RNA) where: Base-Base interactions energy: -200.934 where: short stacking energy: -71.453 Base-Backbone interact. energy: -0.409 local terms energy: -78.202851 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -16.084 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: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -236.182362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.182362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.656539 (E_RNA) where: Base-Base interactions energy: -166.000 where: short stacking energy: -57.305 Base-Backbone interact. energy: -0.501 local terms energy: -70.156080 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -3.483 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: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -343.517262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.517262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.601168 (E_RNA) where: Base-Base interactions energy: -239.124 where: short stacking energy: -95.776 Base-Backbone interact. energy: -0.515 local terms energy: -103.961772 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -24.274 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: 8 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -326.366751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.366751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.408909 (E_RNA) where: Base-Base interactions energy: -237.558 where: short stacking energy: -85.007 Base-Backbone interact. energy: -0.419 local terms energy: -88.431451 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -21.123 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: 3 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -317.229742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.229742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.398105 (E_RNA) where: Base-Base interactions energy: -220.149 where: short stacking energy: -90.313 Base-Backbone interact. energy: 0.171 local terms energy: -97.419831 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -23.202 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: 7 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -305.126765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.126765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.260345 (E_RNA) where: Base-Base interactions energy: -221.060 where: short stacking energy: -95.713 Base-Backbone interact. energy: 4.133 local terms energy: -88.333787 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -20.053 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -305.723885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.723885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.778870 (E_RNA) where: Base-Base interactions energy: -218.929 where: short stacking energy: -90.117 Base-Backbone interact. energy: -1.164 local terms energy: -85.686673 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -22.908 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: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -271.797544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.797544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.943674 (E_RNA) where: Base-Base interactions energy: -196.961 where: short stacking energy: -73.484 Base-Backbone interact. energy: -0.642 local terms energy: -74.341449 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -15.858 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: 5 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -272.216277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.216277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.414866 (E_RNA) where: Base-Base interactions energy: -204.506 where: short stacking energy: -76.478 Base-Backbone interact. energy: -0.426 local terms energy: -67.482871 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -20.293 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: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -211.396233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.396233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.322839 (E_RNA) where: Base-Base interactions energy: -151.235 where: short stacking energy: -57.945 Base-Backbone interact. energy: -1.749 local terms energy: -59.338107 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -7.960 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -335.126183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.126183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.126183 (E_RNA) where: Base-Base interactions energy: -234.197 where: short stacking energy: -94.856 Base-Backbone interact. energy: -1.344 local terms energy: -99.585115 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -330.923895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.923895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.361137 (E_RNA) where: Base-Base interactions energy: -236.322 where: short stacking energy: -93.347 Base-Backbone interact. energy: -1.302 local terms energy: -93.737625 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -24.662 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: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -325.044158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.044158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.082919 (E_RNA) where: Base-Base interactions energy: -234.350 where: short stacking energy: -93.506 Base-Backbone interact. energy: -0.255 local terms energy: -90.477769 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -21.494 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: 7 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -313.917836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.917836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.158670 (E_RNA) where: Base-Base interactions energy: -228.246 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.389 local terms energy: -85.524159 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -25.307 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: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -315.597246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.597246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.826658 (E_RNA) where: Base-Base interactions energy: -215.131 where: short stacking energy: -86.114 Base-Backbone interact. energy: -0.501 local terms energy: -100.194295 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -24.589 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: 5 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -282.320942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.320942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.332849 (E_RNA) where: Base-Base interactions energy: -210.245 where: short stacking energy: -73.743 Base-Backbone interact. energy: -0.799 local terms energy: -71.288777 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -15.703 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: 4 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -265.867613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.867613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.183040 (E_RNA) where: Base-Base interactions energy: -196.394 where: short stacking energy: -70.248 Base-Backbone interact. energy: 0.969 local terms energy: -70.757333 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -2.608 tors. eta vs tors. theta energy: -17.804 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -231.027376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.027376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.078992 (E_RNA) where: Base-Base interactions energy: -163.541 where: short stacking energy: -61.205 Base-Backbone interact. energy: -0.248 local terms energy: -67.290045 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -7.082 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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -335.183123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.183123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.187568 (E_RNA) where: Base-Base interactions energy: -239.076 where: short stacking energy: -90.723 Base-Backbone interact. energy: -0.368 local terms energy: -95.743770 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -24.587 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: 1 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -324.291271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.291271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.436851 (E_RNA) where: Base-Base interactions energy: -237.324 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.890 local terms energy: -86.222479 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -23.701 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: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -321.813532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.813532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.142641 (E_RNA) where: Base-Base interactions energy: -235.474 where: short stacking energy: -90.299 Base-Backbone interact. energy: -0.237 local terms energy: -86.431677 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -24.869 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: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -294.219468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.219468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.255665 (E_RNA) where: Base-Base interactions energy: -214.887 where: short stacking energy: -76.930 Base-Backbone interact. energy: -0.262 local terms energy: -79.106975 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -18.288 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: 6 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -285.974359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.974359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.000211 (E_RNA) where: Base-Base interactions energy: -209.241 where: short stacking energy: -75.822 Base-Backbone interact. energy: -0.297 local terms energy: -76.462341 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -18.581 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: 5 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -266.831695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.831695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.896622 (E_RNA) where: Base-Base interactions energy: -190.633 where: short stacking energy: -70.524 Base-Backbone interact. energy: 3.289 local terms energy: -79.552212 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -12.603 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: 2 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -229.785780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.785780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.299490 (E_RNA) where: Base-Base interactions energy: -161.943 where: short stacking energy: -58.489 Base-Backbone interact. energy: 1.682 local terms energy: -70.037762 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -8.262 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: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -266.352061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.352061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.364874 (E_RNA) where: Base-Base interactions energy: -194.101 where: short stacking energy: -76.012 Base-Backbone interact. energy: -0.418 local terms energy: -71.844962 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -17.475 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: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -335.340227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.340227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.393523 (E_RNA) where: Base-Base interactions energy: -239.457 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.378 local terms energy: -95.557947 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -24.480 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: 1 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -329.232524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.232524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.326481 (E_RNA) where: Base-Base interactions energy: -237.288 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.594 local terms energy: -91.444865 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -21.248 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: 8 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -313.038459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.038459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.228296 (E_RNA) where: Base-Base interactions energy: -220.582 where: short stacking energy: -81.499 Base-Backbone interact. energy: 0.378 local terms energy: -93.023538 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -23.883 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: 6 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -295.798652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.798652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.010056 (E_RNA) where: Base-Base interactions energy: -208.185 where: short stacking energy: -82.574 Base-Backbone interact. energy: -0.499 local terms energy: -87.326252 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -21.937 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: 7 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -288.210363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.210363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.616971 (E_RNA) where: Base-Base interactions energy: -206.171 where: short stacking energy: -77.727 Base-Backbone interact. energy: -0.096 local terms energy: -82.350553 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -20.041 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -235.134176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.134176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.271478 (E_RNA) where: Base-Base interactions energy: -162.356 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.751 local terms energy: -72.163879 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -9.939 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: 5 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -277.969022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.969022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.129079 (E_RNA) where: Base-Base interactions energy: -200.670 where: short stacking energy: -71.185 Base-Backbone interact. energy: -0.172 local terms energy: -77.286938 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -20.486 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: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -262.405091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.405091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.722653 (E_RNA) where: Base-Base interactions energy: -196.994 where: short stacking energy: -74.582 Base-Backbone interact. energy: -0.358 local terms energy: -65.370696 where: bonds (distance) C4'-P energy: -1.697 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -17.039 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: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -333.339234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.339234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.355229 (E_RNA) where: Base-Base interactions energy: -239.711 where: short stacking energy: -96.967 Base-Backbone interact. energy: -1.094 local terms energy: -92.550338 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -23.470 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: 1 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -330.729792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.729792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.898572 (E_RNA) where: Base-Base interactions energy: -232.737 where: short stacking energy: -94.795 Base-Backbone interact. energy: -0.730 local terms energy: -97.431092 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -22.403 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: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -313.853105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.853105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.025260 (E_RNA) where: Base-Base interactions energy: -226.349 where: short stacking energy: -87.978 Base-Backbone interact. energy: 4.450 local terms energy: -92.126914 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -21.948 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: 6 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -309.218741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.218741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.538536 (E_RNA) where: Base-Base interactions energy: -214.600 where: short stacking energy: -76.741 Base-Backbone interact. energy: -0.365 local terms energy: -94.573368 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -19.963 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: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -297.001597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.001597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.193768 (E_RNA) where: Base-Base interactions energy: -209.585 where: short stacking energy: -85.014 Base-Backbone interact. energy: -1.055 local terms energy: -86.554076 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -19.309 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -230.829308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.829308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.068338 (E_RNA) where: Base-Base interactions energy: -169.007 where: short stacking energy: -62.267 Base-Backbone interact. energy: -0.741 local terms energy: -61.321215 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -13.867 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -252.736455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.736455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.116097 (E_RNA) where: Base-Base interactions energy: -179.560 where: short stacking energy: -67.558 Base-Backbone interact. energy: -0.602 local terms energy: -72.954522 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -14.385 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -291.960335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.960335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.266896 (E_RNA) where: Base-Base interactions energy: -213.937 where: short stacking energy: -84.199 Base-Backbone interact. energy: -0.437 local terms energy: -77.892804 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -18.685 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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -337.273635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.273635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.305692 (E_RNA) where: Base-Base interactions energy: -242.321 where: short stacking energy: -99.044 Base-Backbone interact. energy: -1.898 local terms energy: -93.086386 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -24.215 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: 1 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -323.968227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.968227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.117060 (E_RNA) where: Base-Base interactions energy: -229.014 where: short stacking energy: -86.207 Base-Backbone interact. energy: -0.638 local terms energy: -94.465460 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -24.645 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: 183 Temperature: 1.028571 Total energy: -307.687668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.687668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.687871 (E_RNA) where: Base-Base interactions energy: -222.606 where: short stacking energy: -75.383 Base-Backbone interact. energy: -0.660 local terms energy: -84.422241 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -17.854 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: 6 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -309.231602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.231602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.255995 (E_RNA) where: Base-Base interactions energy: -221.509 where: short stacking energy: -87.938 Base-Backbone interact. energy: -0.155 local terms energy: -87.592357 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -21.998 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: 7 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -289.563087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.563087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.895647 (E_RNA) where: Base-Base interactions energy: -208.596 where: short stacking energy: -67.147 Base-Backbone interact. energy: -0.627 local terms energy: -80.672579 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -16.531 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: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -262.182196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.182196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.593603 (E_RNA) where: Base-Base interactions energy: -179.551 where: short stacking energy: -69.254 Base-Backbone interact. energy: -0.400 local terms energy: -82.642148 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -13.449 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: 2 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -245.836640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.836640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.886944 (E_RNA) where: Base-Base interactions energy: -179.949 where: short stacking energy: -65.882 Base-Backbone interact. energy: -0.015 local terms energy: -65.923230 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -12.226 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: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -265.999832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.999832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.215178 (E_RNA) where: Base-Base interactions energy: -190.899 where: short stacking energy: -70.418 Base-Backbone interact. energy: -0.484 local terms energy: -74.832272 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -19.002 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: 184 Temperature: 0.900000 Total energy: -335.221022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.221022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.223063 (E_RNA) where: Base-Base interactions energy: -242.823 where: short stacking energy: -95.800 Base-Backbone interact. energy: -0.492 local terms energy: -91.907659 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -21.052 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: 184 Temperature: 0.964286 Total energy: -327.943110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.943110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.305395 (E_RNA) where: Base-Base interactions energy: -240.383 where: short stacking energy: -89.110 Base-Backbone interact. energy: -1.189 local terms energy: -86.734012 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -22.199 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: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -310.978166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.978166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.053395 (E_RNA) where: Base-Base interactions energy: -223.252 where: short stacking energy: -90.983 Base-Backbone interact. energy: -0.145 local terms energy: -87.655965 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -23.732 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: 184 Temperature: 1.092857 Total energy: -312.208157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.208157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.390486 (E_RNA) where: Base-Base interactions energy: -226.993 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.134 local terms energy: -85.262510 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -21.031 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: 4 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -274.443475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.443475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.505799 (E_RNA) where: Base-Base interactions energy: -203.989 where: short stacking energy: -71.365 Base-Backbone interact. energy: -1.005 local terms energy: -69.512031 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -12.604 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: 184 Temperature: 1.221429 Total energy: -282.724609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.724609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.990117 (E_RNA) where: Base-Base interactions energy: -203.574 where: short stacking energy: -74.730 Base-Backbone interact. energy: 0.304 local terms energy: -79.720455 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -23.957 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: 5 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -280.130848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.130848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.161773 (E_RNA) where: Base-Base interactions energy: -201.853 where: short stacking energy: -70.025 Base-Backbone interact. energy: -0.201 local terms energy: -78.107990 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -16.562 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -244.635454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.635454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.700357 (E_RNA) where: Base-Base interactions energy: -176.873 where: short stacking energy: -68.814 Base-Backbone interact. energy: -0.453 local terms energy: -67.374889 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -13.729 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: 185 Temperature: 0.900000 Total energy: -330.501327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.501327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.516146 (E_RNA) where: Base-Base interactions energy: -236.299 where: short stacking energy: -88.207 Base-Backbone interact. energy: -0.525 local terms energy: -93.692149 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -20.903 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: 3 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -331.901633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.901633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.093671 (E_RNA) where: Base-Base interactions energy: -240.318 where: short stacking energy: -98.107 Base-Backbone interact. energy: -0.439 local terms energy: -91.336706 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -25.502 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: 6 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -317.179610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.179610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.328017 (E_RNA) where: Base-Base interactions energy: -225.907 where: short stacking energy: -89.678 Base-Backbone interact. energy: 3.682 local terms energy: -95.103890 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -23.489 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: 8 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -319.750928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.750928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.932529 (E_RNA) where: Base-Base interactions energy: -231.652 where: short stacking energy: -90.853 Base-Backbone interact. energy: -0.294 local terms energy: -87.985978 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -19.634 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: 4 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -291.285793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.285793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.311429 (E_RNA) where: Base-Base interactions energy: -207.957 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.379 local terms energy: -82.975331 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -16.348 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: 7 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -305.871113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.871113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.026731 (E_RNA) where: Base-Base interactions energy: -211.394 where: short stacking energy: -89.659 Base-Backbone interact. energy: -0.487 local terms energy: -94.145618 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -22.160 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -272.378150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.378150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.378150 (E_RNA) where: Base-Base interactions energy: -200.542 where: short stacking energy: -67.859 Base-Backbone interact. energy: -0.426 local terms energy: -71.409730 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -17.176 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -246.208659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.208659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.425765 (E_RNA) where: Base-Base interactions energy: -173.318 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.385 local terms energy: -72.722755 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -15.569 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -332.844529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.844529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.860031 (E_RNA) where: Base-Base interactions energy: -234.557 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.441 local terms energy: -97.862403 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -25.840 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: 1 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -325.168762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.168762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.285358 (E_RNA) where: Base-Base interactions energy: -233.206 where: short stacking energy: -88.581 Base-Backbone interact. energy: -0.707 local terms energy: -91.372863 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -20.971 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: 8 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -325.393969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.393969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.421562 (E_RNA) where: Base-Base interactions energy: -245.991 where: short stacking energy: -98.481 Base-Backbone interact. energy: -0.513 local terms energy: -78.917659 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -9.823 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -23.905 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: 6 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -317.177096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.177096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.277107 (E_RNA) where: Base-Base interactions energy: -228.415 where: short stacking energy: -91.230 Base-Backbone interact. energy: 0.272 local terms energy: -89.134447 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -24.113 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: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -298.826179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.826179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.056010 (E_RNA) where: Base-Base interactions energy: -212.862 where: short stacking energy: -81.909 Base-Backbone interact. energy: -1.096 local terms energy: -85.098425 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -19.311 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: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -291.466774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.466774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.707585 (E_RNA) where: Base-Base interactions energy: -212.602 where: short stacking energy: -80.521 Base-Backbone interact. energy: -0.499 local terms energy: -78.607244 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -15.037 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: 5 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -283.016484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.016484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.108551 (E_RNA) where: Base-Base interactions energy: -206.387 where: short stacking energy: -79.774 Base-Backbone interact. energy: 1.460 local terms energy: -78.181695 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -21.087 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -240.756384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.756384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.847877 (E_RNA) where: Base-Base interactions energy: -173.748 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.298 local terms energy: -66.801751 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -12.989 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: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -326.364939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.364939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.587376 (E_RNA) where: Base-Base interactions energy: -240.363 where: short stacking energy: -99.902 Base-Backbone interact. energy: -1.323 local terms energy: -84.902059 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -23.035 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -326.057462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.057462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.332968 (E_RNA) where: Base-Base interactions energy: -232.818 where: short stacking energy: -91.991 Base-Backbone interact. energy: -0.238 local terms energy: -93.277182 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -25.482 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: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -319.796602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.796602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.927009 (E_RNA) where: Base-Base interactions energy: -234.491 where: short stacking energy: -98.146 Base-Backbone interact. energy: -0.159 local terms energy: -85.277106 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -21.598 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: 4 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -294.382106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.382106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.645214 (E_RNA) where: Base-Base interactions energy: -212.181 where: short stacking energy: -89.821 Base-Backbone interact. energy: -0.257 local terms energy: -82.207601 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -21.013 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: 6 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -300.558772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.558772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.914724 (E_RNA) where: Base-Base interactions energy: -211.117 where: short stacking energy: -82.159 Base-Backbone interact. energy: 0.169 local terms energy: -89.966246 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -21.185 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -274.467899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.467899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.839259 (E_RNA) where: Base-Base interactions energy: -190.140 where: short stacking energy: -70.589 Base-Backbone interact. energy: 0.043 local terms energy: -84.742288 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -21.266 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -295.483462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.483462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.578722 (E_RNA) where: Base-Base interactions energy: -201.790 where: short stacking energy: -88.093 Base-Backbone interact. energy: -0.650 local terms energy: -93.138744 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -23.829 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: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -226.875505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.875505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.322686 (E_RNA) where: Base-Base interactions energy: -162.008 where: short stacking energy: -62.562 Base-Backbone interact. energy: -0.956 local terms energy: -64.358364 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.447 (S_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: 188 Temperature: 0.900000 Total energy: -341.431868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.431868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.505227 (E_RNA) where: Base-Base interactions energy: -243.646 where: short stacking energy: -94.628 Base-Backbone interact. energy: -0.996 local terms energy: -96.863887 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -22.660 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: 3 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -334.328698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.328698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.332932 (E_RNA) where: Base-Base interactions energy: -244.096 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.432 local terms energy: -89.805175 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -20.530 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: 4 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -310.256549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.256549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.256549 (E_RNA) where: Base-Base interactions energy: -227.367 where: short stacking energy: -96.358 Base-Backbone interact. energy: -0.143 local terms energy: -82.746810 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -9.861 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -309.816819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.816819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.846435 (E_RNA) where: Base-Base interactions energy: -228.052 where: short stacking energy: -84.915 Base-Backbone interact. energy: -0.551 local terms energy: -81.243188 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -21.779 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: 6 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -304.006783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.006783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.539104 (E_RNA) where: Base-Base interactions energy: -219.322 where: short stacking energy: -81.859 Base-Backbone interact. energy: -0.541 local terms energy: -84.676731 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -17.344 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: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -283.956352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.956352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.122171 (E_RNA) where: Base-Base interactions energy: -192.506 where: short stacking energy: -72.657 Base-Backbone interact. energy: -0.463 local terms energy: -91.153705 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -16.985 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: 7 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -287.758242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.758242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.137135 (E_RNA) where: Base-Base interactions energy: -204.172 where: short stacking energy: -81.188 Base-Backbone interact. energy: -0.995 local terms energy: -82.970142 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -21.683 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -241.779489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.779489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.099663 (E_RNA) where: Base-Base interactions energy: -161.649 where: short stacking energy: -56.960 Base-Backbone interact. energy: -0.135 local terms energy: -80.316409 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -8.824 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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -328.215037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.215037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.314723 (E_RNA) where: Base-Base interactions energy: -240.156 where: short stacking energy: -97.132 Base-Backbone interact. energy: -0.065 local terms energy: -88.094160 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -22.266 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: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -328.433647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.433647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.454658 (E_RNA) where: Base-Base interactions energy: -234.226 where: short stacking energy: -89.659 Base-Backbone interact. energy: 0.846 local terms energy: -95.074493 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -22.247 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: 4 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -300.492635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.492635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.514888 (E_RNA) where: Base-Base interactions energy: -214.285 where: short stacking energy: -86.174 Base-Backbone interact. energy: -0.543 local terms energy: -85.687178 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -22.222 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: 189 Temperature: 1.092857 Total energy: -308.523610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.523610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.712235 (E_RNA) where: Base-Base interactions energy: -220.382 where: short stacking energy: -81.996 Base-Backbone interact. energy: -0.381 local terms energy: -87.949426 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -23.165 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: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -294.171493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.171493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.368893 (E_RNA) where: Base-Base interactions energy: -213.959 where: short stacking energy: -80.326 Base-Backbone interact. energy: -0.430 local terms energy: -79.980520 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -19.555 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: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -282.811772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.811772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.845254 (E_RNA) where: Base-Base interactions energy: -204.390 where: short stacking energy: -76.236 Base-Backbone interact. energy: -2.353 local terms energy: -76.103186 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -16.568 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: 5 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -273.809684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.809684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.856351 (E_RNA) where: Base-Base interactions energy: -205.197 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.025 local terms energy: -68.633943 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -18.477 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -235.036231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.036231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.280659 (E_RNA) where: Base-Base interactions energy: -163.107 where: short stacking energy: -62.611 Base-Backbone interact. energy: 0.086 local terms energy: -72.259291 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -14.663 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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -340.271110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.271110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.271196 (E_RNA) where: Base-Base interactions energy: -248.022 where: short stacking energy: -96.665 Base-Backbone interact. energy: -0.139 local terms energy: -92.110234 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -330.696175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.696175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.784085 (E_RNA) where: Base-Base interactions energy: -237.190 where: short stacking energy: -97.386 Base-Backbone interact. energy: -0.573 local terms energy: -93.021394 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -22.487 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: 6 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -328.361181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.361181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.582997 (E_RNA) where: Base-Base interactions energy: -233.822 where: short stacking energy: -91.970 Base-Backbone interact. energy: -0.546 local terms energy: -94.215663 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -24.444 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: 190 Temperature: 1.092857 Total energy: -303.541768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.541768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.541768 (E_RNA) where: Base-Base interactions energy: -220.210 where: short stacking energy: -87.348 Base-Backbone interact. energy: -0.327 local terms energy: -83.004824 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -8.001 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -288.004381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.004381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.107325 (E_RNA) where: Base-Base interactions energy: -211.225 where: short stacking energy: -79.480 Base-Backbone interact. energy: 0.751 local terms energy: -77.633131 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -16.243 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: 1 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -290.211659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.211659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.326723 (E_RNA) where: Base-Base interactions energy: -206.771 where: short stacking energy: -75.035 Base-Backbone interact. energy: 0.465 local terms energy: -84.021215 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -20.297 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: 190 Temperature: 1.285714 Total energy: -251.572208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.572208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.650129 (E_RNA) where: Base-Base interactions energy: -174.913 where: short stacking energy: -69.011 Base-Backbone interact. energy: 0.019 local terms energy: -76.756287 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -10.824 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: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -269.493776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.493776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.698742 (E_RNA) where: Base-Base interactions energy: -191.224 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.664 local terms energy: -77.810838 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -18.181 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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -337.020634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.020634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.087822 (E_RNA) where: Base-Base interactions energy: -242.382 where: short stacking energy: -101.263 Base-Backbone interact. energy: -0.264 local terms energy: -94.441735 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -23.048 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: 6 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -328.915083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.915083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.972067 (E_RNA) where: Base-Base interactions energy: -237.337 where: short stacking energy: -96.754 Base-Backbone interact. energy: -0.630 local terms energy: -91.004772 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -24.687 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: 191 Temperature: 1.028571 Total energy: -322.139600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.139600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.276000 (E_RNA) where: Base-Base interactions energy: -227.981 where: short stacking energy: -87.270 Base-Backbone interact. energy: -0.450 local terms energy: -93.844718 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -24.764 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: 4 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -298.943815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.943815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.038958 (E_RNA) where: Base-Base interactions energy: -222.419 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.783 local terms energy: -75.836443 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -21.426 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: 191 Temperature: 1.157143 Total energy: -289.043981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.043981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.113716 (E_RNA) where: Base-Base interactions energy: -204.986 where: short stacking energy: -75.386 Base-Backbone interact. energy: -0.144 local terms energy: -83.984133 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -14.768 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -296.124221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.124221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.316585 (E_RNA) where: Base-Base interactions energy: -205.693 where: short stacking energy: -73.067 Base-Backbone interact. energy: -0.376 local terms energy: -90.247157 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -21.838 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -243.562929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.562929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.787666 (E_RNA) where: Base-Base interactions energy: -183.928 where: short stacking energy: -71.663 Base-Backbone interact. energy: -0.594 local terms energy: -59.266400 where: bonds (distance) C4'-P energy: -9.504 bonds (distance) P-C4' energy: -7.806 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -9.171 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: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -259.573985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.573985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.657740 (E_RNA) where: Base-Base interactions energy: -187.222 where: short stacking energy: -67.624 Base-Backbone interact. energy: 0.383 local terms energy: -72.817933 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -12.125 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -343.530200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.530200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.550928 (E_RNA) where: Base-Base interactions energy: -244.514 where: short stacking energy: -100.138 Base-Backbone interact. energy: -1.327 local terms energy: -97.710029 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -24.696 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: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -339.340867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.340867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.381892 (E_RNA) where: Base-Base interactions energy: -248.507 where: short stacking energy: -94.256 Base-Backbone interact. energy: -1.299 local terms energy: -89.575279 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -20.752 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: 8 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -310.447884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.447884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.553787 (E_RNA) where: Base-Base interactions energy: -221.486 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.760 local terms energy: -88.307567 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -19.219 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: 192 Temperature: 1.092857 Total energy: -301.409925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.409925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.734203 (E_RNA) where: Base-Base interactions energy: -216.215 where: short stacking energy: -82.749 Base-Backbone interact. energy: -0.803 local terms energy: -84.715788 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -19.186 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -294.259914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.259914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.277518 (E_RNA) where: Base-Base interactions energy: -223.611 where: short stacking energy: -87.241 Base-Backbone interact. energy: -0.427 local terms energy: -70.239703 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -20.377 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: 7 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -286.573107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.573107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.966885 (E_RNA) where: Base-Base interactions energy: -206.342 where: short stacking energy: -81.166 Base-Backbone interact. energy: -0.338 local terms energy: -80.286919 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -18.338 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -274.838920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.838920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.892819 (E_RNA) where: Base-Base interactions energy: -199.484 where: short stacking energy: -73.833 Base-Backbone interact. energy: -0.490 local terms energy: -74.918322 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -17.827 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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -244.523053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.523053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.799572 (E_RNA) where: Base-Base interactions energy: -175.622 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.319 local terms energy: -68.858348 where: bonds (distance) C4'-P energy: -10.470 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -14.892 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -337.659031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.659031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.839221 (E_RNA) where: Base-Base interactions energy: -234.027 where: short stacking energy: -99.104 Base-Backbone interact. energy: 0.988 local terms energy: -104.799774 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -26.261 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: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -337.464229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.464229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.482226 (E_RNA) where: Base-Base interactions energy: -240.667 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.247 local terms energy: -96.568167 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -24.144 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -322.307953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.307953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.404684 (E_RNA) where: Base-Base interactions energy: -225.942 where: short stacking energy: -84.438 Base-Backbone interact. energy: -0.280 local terms energy: -96.182546 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -20.345 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: 1 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -293.335202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.335202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.172886 (E_RNA) where: Base-Base interactions energy: -200.711 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.501 local terms energy: -92.960603 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -283.166976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.166976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.367291 (E_RNA) where: Base-Base interactions energy: -199.579 where: short stacking energy: -73.207 Base-Backbone interact. energy: -1.295 local terms energy: -82.493535 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -19.484 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: 5 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -286.359127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.359127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.098180 (E_RNA) where: Base-Base interactions energy: -208.459 where: short stacking energy: -80.681 Base-Backbone interact. energy: -0.641 local terms energy: -77.998554 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -16.586 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: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -259.660919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.660919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.789300 (E_RNA) where: Base-Base interactions energy: -189.263 where: short stacking energy: -66.376 Base-Backbone interact. energy: 0.874 local terms energy: -71.399921 where: bonds (distance) C4'-P energy: -9.500 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -15.457 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: 193 Temperature: 1.350000 Total energy: -230.263584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.263584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.321756 (E_RNA) where: Base-Base interactions energy: -162.398 where: short stacking energy: -53.738 Base-Backbone interact. energy: -0.598 local terms energy: -67.325257 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -8.372 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -334.575488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.575488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.715900 (E_RNA) where: Base-Base interactions energy: -233.676 where: short stacking energy: -95.398 Base-Backbone interact. energy: 0.100 local terms energy: -101.139620 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -25.510 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: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -332.157558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.157558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.232027 (E_RNA) where: Base-Base interactions energy: -238.139 where: short stacking energy: -96.230 Base-Backbone interact. energy: 1.320 local terms energy: -95.412922 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -24.781 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: 8 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -315.126259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.126259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.252948 (E_RNA) where: Base-Base interactions energy: -223.108 where: short stacking energy: -85.133 Base-Backbone interact. energy: -0.264 local terms energy: -91.881097 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -22.871 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: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -311.932242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.932242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.130480 (E_RNA) where: Base-Base interactions energy: -223.481 where: short stacking energy: -87.808 Base-Backbone interact. energy: -0.569 local terms energy: -88.080754 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -22.137 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -287.694837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.694837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.123074 (E_RNA) where: Base-Base interactions energy: -204.832 where: short stacking energy: -81.168 Base-Backbone interact. energy: -0.329 local terms energy: -82.961958 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -19.704 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: 5 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -297.697387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.697387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.779694 (E_RNA) where: Base-Base interactions energy: -209.018 where: short stacking energy: -82.673 Base-Backbone interact. energy: -1.578 local terms energy: -87.184079 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -19.068 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: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -274.541001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.541001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.988370 (E_RNA) where: Base-Base interactions energy: -186.156 where: short stacking energy: -73.242 Base-Backbone interact. energy: -0.512 local terms energy: -88.320592 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -216.961537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.961537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.709278 (E_RNA) where: Base-Base interactions energy: -156.276 where: short stacking energy: -52.873 Base-Backbone interact. energy: -0.819 local terms energy: -60.613659 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -7.119 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: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -323.265601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.265601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.280355 (E_RNA) where: Base-Base interactions energy: -227.368 where: short stacking energy: -87.073 Base-Backbone interact. energy: 0.162 local terms energy: -96.075028 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -24.217 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: 3 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -333.935959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.935959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.999955 (E_RNA) where: Base-Base interactions energy: -235.263 where: short stacking energy: -90.057 Base-Backbone interact. energy: -0.435 local terms energy: -98.302136 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -26.533 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -324.990361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.990361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.015251 (E_RNA) where: Base-Base interactions energy: -235.421 where: short stacking energy: -90.663 Base-Backbone interact. energy: -0.624 local terms energy: -88.970557 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -19.873 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: 4 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -310.456941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.456941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.607959 (E_RNA) where: Base-Base interactions energy: -227.629 where: short stacking energy: -85.174 Base-Backbone interact. energy: -0.375 local terms energy: -82.604038 where: bonds (distance) C4'-P energy: -9.104 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -19.999 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: 1 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -300.252109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.252109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.281658 (E_RNA) where: Base-Base interactions energy: -206.912 where: short stacking energy: -77.731 Base-Backbone interact. energy: -0.083 local terms energy: -93.286578 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -22.309 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: 5 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -303.876403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.876403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.999712 (E_RNA) where: Base-Base interactions energy: -215.064 where: short stacking energy: -85.266 Base-Backbone interact. energy: -0.772 local terms energy: -88.163650 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -24.171 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: 7 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -261.958904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.958904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.068618 (E_RNA) where: Base-Base interactions energy: -192.269 where: short stacking energy: -72.723 Base-Backbone interact. energy: -0.421 local terms energy: -69.378366 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -13.669 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: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -257.830128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.830128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.950981 (E_RNA) where: Base-Base interactions energy: -183.545 where: short stacking energy: -72.398 Base-Backbone interact. energy: -0.992 local terms energy: -73.413909 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -11.555 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: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -336.163739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.163739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.322773 (E_RNA) where: Base-Base interactions energy: -239.997 where: short stacking energy: -87.769 Base-Backbone interact. energy: -0.764 local terms energy: -95.561838 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -24.356 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: 6 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -323.406007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.406007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.507423 (E_RNA) where: Base-Base interactions energy: -235.740 where: short stacking energy: -91.887 Base-Backbone interact. energy: 0.755 local terms energy: -88.523066 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -22.277 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: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -309.956692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.956692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.113276 (E_RNA) where: Base-Base interactions energy: -215.370 where: short stacking energy: -84.588 Base-Backbone interact. energy: -1.139 local terms energy: -93.603837 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -21.495 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: 8 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -317.959430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.959430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.090654 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -94.480 Base-Backbone interact. energy: -0.033 local terms energy: -89.292184 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -20.582 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: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -297.184508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.184508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.445143 (E_RNA) where: Base-Base interactions energy: -217.283 where: short stacking energy: -77.869 Base-Backbone interact. energy: 0.466 local terms energy: -80.628226 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -21.431 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: 1 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -305.061830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.061830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.145576 (E_RNA) where: Base-Base interactions energy: -224.991 where: short stacking energy: -84.668 Base-Backbone interact. energy: -0.910 local terms energy: -79.244456 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -20.024 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: 2 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -265.049386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.049386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.052329 (E_RNA) where: Base-Base interactions energy: -193.327 where: short stacking energy: -71.321 Base-Backbone interact. energy: 0.706 local terms energy: -72.431060 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -12.163 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: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -256.549659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.549659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.030590 (E_RNA) where: Base-Base interactions energy: -189.972 where: short stacking energy: -77.910 Base-Backbone interact. energy: 4.516 local terms energy: -71.575406 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -17.003 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: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -346.144285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.144285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.205896 (E_RNA) where: Base-Base interactions energy: -251.109 where: short stacking energy: -101.001 Base-Backbone interact. energy: -0.389 local terms energy: -94.707498 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -24.099 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: 6 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -307.578960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.578960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.740896 (E_RNA) where: Base-Base interactions energy: -221.937 where: short stacking energy: -86.228 Base-Backbone interact. energy: -1.092 local terms energy: -84.711982 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -22.278 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: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -315.659761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.659761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.961610 (E_RNA) where: Base-Base interactions energy: -230.232 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.427 local terms energy: -85.302787 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -22.286 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: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -293.268010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.268010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.578279 (E_RNA) where: Base-Base interactions energy: -212.941 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.435 local terms energy: -80.201787 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -21.115 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: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -292.299053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.299053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.372311 (E_RNA) where: Base-Base interactions energy: -208.792 where: short stacking energy: -71.002 Base-Backbone interact. energy: -0.835 local terms energy: -82.745618 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -20.592 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -293.317153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.317153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.447585 (E_RNA) where: Base-Base interactions energy: -217.178 where: short stacking energy: -77.474 Base-Backbone interact. energy: -0.744 local terms energy: -75.525640 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -16.868 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: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -254.765863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.765863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.882183 (E_RNA) where: Base-Base interactions energy: -187.767 where: short stacking energy: -64.951 Base-Backbone interact. energy: -1.133 local terms energy: -65.982348 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -16.020 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -277.929022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.929022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.132557 (E_RNA) where: Base-Base interactions energy: -213.340 where: short stacking energy: -79.438 Base-Backbone interact. energy: -0.414 local terms energy: -64.378902 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -15.494 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: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -331.095036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.095036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.157761 (E_RNA) where: Base-Base interactions energy: -236.843 where: short stacking energy: -99.604 Base-Backbone interact. energy: -0.775 local terms energy: -93.540303 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.059 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: 6 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -328.984229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.984229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.033465 (E_RNA) where: Base-Base interactions energy: -232.993 where: short stacking energy: -92.469 Base-Backbone interact. energy: -0.481 local terms energy: -95.559953 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -24.892 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: 8 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -314.723248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.723248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.788046 (E_RNA) where: Base-Base interactions energy: -225.398 where: short stacking energy: -79.144 Base-Backbone interact. energy: -1.009 local terms energy: -88.381203 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -19.880 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: 4 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -298.751601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.751601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.973509 (E_RNA) where: Base-Base interactions energy: -208.808 where: short stacking energy: -86.218 Base-Backbone interact. energy: -0.382 local terms energy: -89.783442 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -22.361 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: 1 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -299.106423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.106423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.273794 (E_RNA) where: Base-Base interactions energy: -209.731 where: short stacking energy: -83.629 Base-Backbone interact. energy: 0.043 local terms energy: -89.586439 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -22.334 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: 5 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -277.695072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.695072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.722819 (E_RNA) where: Base-Base interactions energy: -200.964 where: short stacking energy: -67.301 Base-Backbone interact. energy: 0.837 local terms energy: -77.595752 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -15.007 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: 7 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -286.237691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.237691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.272440 (E_RNA) where: Base-Base interactions energy: -202.309 where: short stacking energy: -76.655 Base-Backbone interact. energy: -0.287 local terms energy: -83.676384 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -16.789 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: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -266.522532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.522532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.727297 (E_RNA) where: Base-Base interactions energy: -193.738 where: short stacking energy: -75.539 Base-Backbone interact. energy: 0.470 local terms energy: -73.459147 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -9.596 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: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -334.553980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.553980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.571411 (E_RNA) where: Base-Base interactions energy: -231.381 where: short stacking energy: -92.373 Base-Backbone interact. energy: -1.173 local terms energy: -102.016911 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -24.988 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: 6 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -328.451786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.451786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.461558 (E_RNA) where: Base-Base interactions energy: -226.089 where: short stacking energy: -87.145 Base-Backbone interact. energy: -0.633 local terms energy: -101.739458 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -23.560 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: 8 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -311.457510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.457510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.568786 (E_RNA) where: Base-Base interactions energy: -224.397 where: short stacking energy: -89.121 Base-Backbone interact. energy: -1.017 local terms energy: -86.155065 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -16.650 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -316.012465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.012465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.222739 (E_RNA) where: Base-Base interactions energy: -221.077 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.366 local terms energy: -94.779948 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -21.585 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -278.822399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.822399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.138863 (E_RNA) where: Base-Base interactions energy: -201.956 where: short stacking energy: -78.692 Base-Backbone interact. energy: -0.437 local terms energy: -76.746243 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -18.549 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: 7 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -285.056919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.056919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.118111 (E_RNA) where: Base-Base interactions energy: -202.996 where: short stacking energy: -72.637 Base-Backbone interact. energy: -0.895 local terms energy: -81.227857 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -19.189 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: 199 Temperature: 1.285714 Total energy: -271.368136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.368136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.794959 (E_RNA) where: Base-Base interactions energy: -195.394 where: short stacking energy: -79.957 Base-Backbone interact. energy: -0.635 local terms energy: -75.765556 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -4.293 tors. eta vs tors. theta energy: -22.221 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -253.388247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.388247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.568855 (E_RNA) where: Base-Base interactions energy: -177.270 where: short stacking energy: -68.781 Base-Backbone interact. energy: 0.500 local terms energy: -76.798397 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -16.258 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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -339.126142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.126142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.165717 (E_RNA) where: Base-Base interactions energy: -241.146 where: short stacking energy: -104.206 Base-Backbone interact. energy: 0.314 local terms energy: -98.333550 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -25.077 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: 6 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -332.286157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.286157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.336661 (E_RNA) where: Base-Base interactions energy: -235.198 where: short stacking energy: -96.057 Base-Backbone interact. energy: -1.106 local terms energy: -96.031921 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -23.932 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: 4 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -321.563293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.563293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.736093 (E_RNA) where: Base-Base interactions energy: -226.030 where: short stacking energy: -89.719 Base-Backbone interact. energy: -0.976 local terms energy: -94.730236 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -22.383 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: 8 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -298.093673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.093673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.403829 (E_RNA) where: Base-Base interactions energy: -207.581 where: short stacking energy: -78.638 Base-Backbone interact. energy: -1.086 local terms energy: -89.736745 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -17.636 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: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -317.188765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.188765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.576680 (E_RNA) where: Base-Base interactions energy: -219.853 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.497 local terms energy: -97.226726 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -21.537 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: 7 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -269.380529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.380529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.744432 (E_RNA) where: Base-Base interactions energy: -190.945 where: short stacking energy: -68.284 Base-Backbone interact. energy: -0.585 local terms energy: -78.213753 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -14.865 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: 2 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -279.330445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.330445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.603575 (E_RNA) where: Base-Base interactions energy: -199.306 where: short stacking energy: -82.510 Base-Backbone interact. energy: -0.608 local terms energy: -79.689806 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -15.845 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: 200 Temperature: 1.350000 Total energy: -228.275810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.275810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.317758 (E_RNA) where: Base-Base interactions energy: -172.537 where: short stacking energy: -64.828 Base-Backbone interact. energy: 0.338 local terms energy: -57.118415 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -4.651 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 1.042 (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: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -337.828481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.828481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.882641 (E_RNA) where: Base-Base interactions energy: -238.605 where: short stacking energy: -96.472 Base-Backbone interact. energy: -0.628 local terms energy: -98.649113 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -26.404 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: 4 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -330.804007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.804007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.863987 (E_RNA) where: Base-Base interactions energy: -243.328 where: short stacking energy: -92.405 Base-Backbone interact. energy: -0.534 local terms energy: -87.002190 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -25.484 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: 6 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -324.544392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.544392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.570648 (E_RNA) where: Base-Base interactions energy: -236.812 where: short stacking energy: -96.029 Base-Backbone interact. energy: -0.481 local terms energy: -87.277077 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -20.370 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: 1 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -318.221308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.221308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.300165 (E_RNA) where: Base-Base interactions energy: -230.039 where: short stacking energy: -87.850 Base-Backbone interact. energy: -0.296 local terms energy: -87.964855 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -25.203 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: 201 Temperature: 1.157143 Total energy: -300.317771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.317771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.629073 (E_RNA) where: Base-Base interactions energy: -213.332 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.495 local terms energy: -86.801628 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -16.616 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: 2 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -271.819917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.819917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.998532 (E_RNA) where: Base-Base interactions energy: -190.095 where: short stacking energy: -71.129 Base-Backbone interact. energy: -0.218 local terms energy: -81.685173 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -10.846 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: 7 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -271.536534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.536534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.915341 (E_RNA) where: Base-Base interactions energy: -198.760 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.642 local terms energy: -72.513825 where: bonds (distance) C4'-P energy: -10.013 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -14.315 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -248.055012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.055012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.276701 (E_RNA) where: Base-Base interactions energy: -186.320 where: short stacking energy: -70.111 Base-Backbone interact. energy: -0.957 local terms energy: -60.999039 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -11.050 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -16.826 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: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -335.016229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.016229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.146559 (E_RNA) where: Base-Base interactions energy: -237.954 where: short stacking energy: -100.781 Base-Backbone interact. energy: -0.783 local terms energy: -96.409167 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -23.654 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: 4 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -327.221223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.221223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.437161 (E_RNA) where: Base-Base interactions energy: -231.973 where: short stacking energy: -92.624 Base-Backbone interact. energy: 0.765 local terms energy: -96.229127 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -26.043 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: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -318.354276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.354276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.555893 (E_RNA) where: Base-Base interactions energy: -223.176 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.494 local terms energy: -94.885609 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -20.500 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: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -312.665162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.665162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.769357 (E_RNA) where: Base-Base interactions energy: -219.183 where: short stacking energy: -83.783 Base-Backbone interact. energy: -0.515 local terms energy: -93.070940 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -20.473 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: 8 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -268.458600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.458600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.866363 (E_RNA) where: Base-Base interactions energy: -192.449 where: short stacking energy: -73.334 Base-Backbone interact. energy: -0.362 local terms energy: -76.054844 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -14.546 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: 2 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -266.234604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.234604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.456423 (E_RNA) where: Base-Base interactions energy: -186.355 where: short stacking energy: -71.631 Base-Backbone interact. energy: -0.568 local terms energy: -79.533198 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -15.278 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -274.890904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.890904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.031966 (E_RNA) where: Base-Base interactions energy: -189.764 where: short stacking energy: -68.133 Base-Backbone interact. energy: 0.338 local terms energy: -85.605356 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -20.696 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: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -242.249729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.249729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.628795 (E_RNA) where: Base-Base interactions energy: -167.542 where: short stacking energy: -60.493 Base-Backbone interact. energy: -0.514 local terms energy: -75.572730 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -338.541636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.541636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.651290 (E_RNA) where: Base-Base interactions energy: -233.113 where: short stacking energy: -96.296 Base-Backbone interact. energy: -0.350 local terms energy: -105.188437 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -27.300 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: 203 Temperature: 0.964286 Total energy: -331.007409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.007409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.179260 (E_RNA) where: Base-Base interactions energy: -238.467 where: short stacking energy: -99.186 Base-Backbone interact. energy: -0.205 local terms energy: -92.507204 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -20.898 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: 6 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -315.467405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.467405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.519364 (E_RNA) where: Base-Base interactions energy: -233.361 where: short stacking energy: -87.573 Base-Backbone interact. energy: -1.233 local terms energy: -80.924865 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -18.775 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: 1 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -305.367018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.367018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.456745 (E_RNA) where: Base-Base interactions energy: -207.845 where: short stacking energy: -83.741 Base-Backbone interact. energy: -0.650 local terms energy: -96.961804 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -25.339 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: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -286.860402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.860402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.058533 (E_RNA) where: Base-Base interactions energy: -200.323 where: short stacking energy: -78.582 Base-Backbone interact. energy: -0.204 local terms energy: -86.531473 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -20.880 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: 7 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -279.346809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.346809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.774401 (E_RNA) where: Base-Base interactions energy: -204.211 where: short stacking energy: -79.523 Base-Backbone interact. energy: -0.157 local terms energy: -75.405914 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -19.361 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -271.568343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.568343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.976874 (E_RNA) where: Base-Base interactions energy: -190.829 where: short stacking energy: -81.585 Base-Backbone interact. energy: -0.873 local terms energy: -80.274914 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -14.627 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: 203 Temperature: 1.350000 Total energy: -258.983874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.983874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.364570 (E_RNA) where: Base-Base interactions energy: -182.895 where: short stacking energy: -65.638 Base-Backbone interact. energy: -0.440 local terms energy: -76.029783 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -18.490 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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -332.842790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.842790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.951322 (E_RNA) where: Base-Base interactions energy: -236.444 where: short stacking energy: -99.835 Base-Backbone interact. energy: 0.038 local terms energy: -96.545338 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -20.382 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: 3 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -331.875215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.875215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.151141 (E_RNA) where: Base-Base interactions energy: -237.177 where: short stacking energy: -97.050 Base-Backbone interact. energy: -0.759 local terms energy: -94.216000 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -23.425 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: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -311.403725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.403725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.626274 (E_RNA) where: Base-Base interactions energy: -221.015 where: short stacking energy: -80.232 Base-Backbone interact. energy: -0.262 local terms energy: -90.348923 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -24.151 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: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -315.917537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.917537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.917537 (E_RNA) where: Base-Base interactions energy: -223.166 where: short stacking energy: -76.735 Base-Backbone interact. energy: -0.543 local terms energy: -92.208298 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -295.269316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.269316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.507710 (E_RNA) where: Base-Base interactions energy: -209.385 where: short stacking energy: -79.099 Base-Backbone interact. energy: -0.278 local terms energy: -85.844701 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -17.445 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: 7 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -282.796607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.796607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.833180 (E_RNA) where: Base-Base interactions energy: -200.029 where: short stacking energy: -77.972 Base-Backbone interact. energy: -0.444 local terms energy: -82.360564 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -16.826 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: 204 Temperature: 1.285714 Total energy: -251.207570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.207570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.662159 (E_RNA) where: Base-Base interactions energy: -183.749 where: short stacking energy: -64.911 Base-Backbone interact. energy: -1.051 local terms energy: -70.861834 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 4.455 (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: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -262.928029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.928029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.992424 (E_RNA) where: Base-Base interactions energy: -186.805 where: short stacking energy: -66.134 Base-Backbone interact. energy: -0.345 local terms energy: -75.841875 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -16.509 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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -343.185002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.185002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.416048 (E_RNA) where: Base-Base interactions energy: -241.525 where: short stacking energy: -100.067 Base-Backbone interact. energy: -0.756 local terms energy: -101.134943 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -25.604 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: 3 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -335.204705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.204705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.590899 (E_RNA) where: Base-Base interactions energy: -235.617 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.752 local terms energy: -99.221675 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -25.679 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: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -313.349540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.349540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.565246 (E_RNA) where: Base-Base interactions energy: -220.824 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.506 local terms energy: -92.234786 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -24.654 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: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -304.057016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.057016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.579235 (E_RNA) where: Base-Base interactions energy: -221.355 where: short stacking energy: -89.405 Base-Backbone interact. energy: -0.353 local terms energy: -82.871294 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.522 (S_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: 205 Temperature: 1.157143 Total energy: -306.332693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.332693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.529085 (E_RNA) where: Base-Base interactions energy: -218.720 where: short stacking energy: -83.963 Base-Backbone interact. energy: -0.529 local terms energy: -87.279276 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -21.956 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: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -278.512464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.512464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.706922 (E_RNA) where: Base-Base interactions energy: -197.302 where: short stacking energy: -69.887 Base-Backbone interact. energy: -0.463 local terms energy: -80.941508 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -13.936 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: 5 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -250.793615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.793615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.550470 (E_RNA) where: Base-Base interactions energy: -188.885 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.412 local terms energy: -64.253599 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -248.773376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.773376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.940300 (E_RNA) where: Base-Base interactions energy: -180.378 where: short stacking energy: -62.497 Base-Backbone interact. energy: -0.148 local terms energy: -68.413775 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -11.065 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -331.920012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.920012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.929021 (E_RNA) where: Base-Base interactions energy: -231.856 where: short stacking energy: -94.838 Base-Backbone interact. energy: -1.016 local terms energy: -99.056696 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -24.907 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -327.352377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.352377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.438902 (E_RNA) where: Base-Base interactions energy: -239.975 where: short stacking energy: -97.371 Base-Backbone interact. energy: -0.679 local terms energy: -86.785013 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -21.069 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: 206 Temperature: 1.028571 Total energy: -302.931452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.931452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.012326 (E_RNA) where: Base-Base interactions energy: -208.873 where: short stacking energy: -88.485 Base-Backbone interact. energy: -0.676 local terms energy: -93.462974 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -21.011 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: 1 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -301.841454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.841454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.147969 (E_RNA) where: Base-Base interactions energy: -213.787 where: short stacking energy: -85.896 Base-Backbone interact. energy: -0.504 local terms energy: -87.856893 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -23.262 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: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -291.278086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.278086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.691260 (E_RNA) where: Base-Base interactions energy: -209.143 where: short stacking energy: -77.760 Base-Backbone interact. energy: -0.992 local terms energy: -81.557092 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -17.479 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: 6 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -302.084402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.084402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.162013 (E_RNA) where: Base-Base interactions energy: -216.773 where: short stacking energy: -81.522 Base-Backbone interact. energy: -0.618 local terms energy: -84.770357 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -18.983 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: 2 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -252.705506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.705506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.849903 (E_RNA) where: Base-Base interactions energy: -191.053 where: short stacking energy: -60.685 Base-Backbone interact. energy: 1.681 local terms energy: -63.478569 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -15.802 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: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -245.895694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.895694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.314153 (E_RNA) where: Base-Base interactions energy: -181.026 where: short stacking energy: -64.387 Base-Backbone interact. energy: -0.535 local terms energy: -66.753139 where: bonds (distance) C4'-P energy: -9.377 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 2.418 (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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -338.316265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.316265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.401463 (E_RNA) where: Base-Base interactions energy: -236.325 where: short stacking energy: -100.049 Base-Backbone interact. energy: -0.691 local terms energy: -101.385592 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -23.933 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: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -327.270203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.270203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.355420 (E_RNA) where: Base-Base interactions energy: -237.574 where: short stacking energy: -100.311 Base-Backbone interact. energy: 0.245 local terms energy: -90.026261 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -23.023 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -299.447449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.447449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.570727 (E_RNA) where: Base-Base interactions energy: -215.258 where: short stacking energy: -80.687 Base-Backbone interact. energy: -0.706 local terms energy: -83.606978 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -19.544 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: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -315.219535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.219535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.268171 (E_RNA) where: Base-Base interactions energy: -220.229 where: short stacking energy: -83.176 Base-Backbone interact. energy: -0.605 local terms energy: -94.434512 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -24.115 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: 7 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -284.454095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.454095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.488660 (E_RNA) where: Base-Base interactions energy: -209.138 where: short stacking energy: -80.578 Base-Backbone interact. energy: -0.171 local terms energy: -75.179735 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -15.812 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: 6 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -295.595513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.595513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.673496 (E_RNA) where: Base-Base interactions energy: -211.470 where: short stacking energy: -77.447 Base-Backbone interact. energy: -1.667 local terms energy: -82.535820 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -16.737 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: 2 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -267.164049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.164049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.277560 (E_RNA) where: Base-Base interactions energy: -197.098 where: short stacking energy: -65.203 Base-Backbone interact. energy: -1.754 local terms energy: -68.425707 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -14.317 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: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -250.583024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.583024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.958486 (E_RNA) where: Base-Base interactions energy: -184.406 where: short stacking energy: -68.049 Base-Backbone interact. energy: 2.252 local terms energy: -70.804517 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 2.375 (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: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -345.982109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.982109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.148340 (E_RNA) where: Base-Base interactions energy: -252.930 where: short stacking energy: -105.552 Base-Backbone interact. energy: -0.540 local terms energy: -92.678306 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -25.944 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -333.599333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.599333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.757462 (E_RNA) where: Base-Base interactions energy: -237.279 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.222 local terms energy: -96.256640 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -23.607 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: 1 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -318.592719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.592719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.969250 (E_RNA) where: Base-Base interactions energy: -219.796 where: short stacking energy: -87.126 Base-Backbone interact. energy: -0.661 local terms energy: -98.511948 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -23.473 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: 8 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -293.656490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.656490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.708087 (E_RNA) where: Base-Base interactions energy: -207.201 where: short stacking energy: -71.520 Base-Backbone interact. energy: -0.689 local terms energy: -85.818130 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -20.743 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: 6 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -282.672071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.672071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.753250 (E_RNA) where: Base-Base interactions energy: -198.998 where: short stacking energy: -75.489 Base-Backbone interact. energy: -0.133 local terms energy: -83.622341 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -14.975 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: 7 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -273.698902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.698902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.067349 (E_RNA) where: Base-Base interactions energy: -191.947 where: short stacking energy: -67.332 Base-Backbone interact. energy: -1.714 local terms energy: -80.406522 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -19.149 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: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -255.363111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.363111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.700198 (E_RNA) where: Base-Base interactions energy: -187.117 where: short stacking energy: -71.552 Base-Backbone interact. energy: -1.699 local terms energy: -68.884387 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 2.337 (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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -259.655269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.655269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.712704 (E_RNA) where: Base-Base interactions energy: -196.359 where: short stacking energy: -72.421 Base-Backbone interact. energy: -0.231 local terms energy: -63.122803 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -16.061 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: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -325.426136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.426136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.592725 (E_RNA) where: Base-Base interactions energy: -228.321 where: short stacking energy: -93.933 Base-Backbone interact. energy: -0.354 local terms energy: -96.917537 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -23.612 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: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -329.081437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.081437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.169915 (E_RNA) where: Base-Base interactions energy: -233.525 where: short stacking energy: -89.792 Base-Backbone interact. energy: -1.209 local terms energy: -94.436714 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -25.964 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: 3 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -329.072760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.072760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.104190 (E_RNA) where: Base-Base interactions energy: -248.909 where: short stacking energy: -95.745 Base-Backbone interact. energy: -0.322 local terms energy: -79.872677 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -23.818 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: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -333.005948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.005948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.125862 (E_RNA) where: Base-Base interactions energy: -228.575 where: short stacking energy: -91.312 Base-Backbone interact. energy: -0.707 local terms energy: -103.843548 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -25.503 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -283.769217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.769217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.200393 (E_RNA) where: Base-Base interactions energy: -198.876 where: short stacking energy: -73.679 Base-Backbone interact. energy: -0.095 local terms energy: -85.230103 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -14.314 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: 5 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -261.032566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.032566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.839155 (E_RNA) where: Base-Base interactions energy: -191.658 where: short stacking energy: -67.559 Base-Backbone interact. energy: 0.587 local terms energy: -72.768708 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -8.758 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -280.484134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.484134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.875659 (E_RNA) where: Base-Base interactions energy: -201.954 where: short stacking energy: -75.200 Base-Backbone interact. energy: -1.273 local terms energy: -77.648695 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -18.648 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: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -264.824642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.824642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.124383 (E_RNA) where: Base-Base interactions energy: -186.962 where: short stacking energy: -63.872 Base-Backbone interact. energy: 0.023 local terms energy: -78.185322 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -12.246 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: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -335.909868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.909868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.281560 (E_RNA) where: Base-Base interactions energy: -237.684 where: short stacking energy: -90.537 Base-Backbone interact. energy: -0.634 local terms energy: -97.962906 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -24.665 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: 4 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -341.006562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.006562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.177427 (E_RNA) where: Base-Base interactions energy: -246.893 where: short stacking energy: -101.561 Base-Backbone interact. energy: -0.360 local terms energy: -93.924958 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -23.351 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: 3 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -318.561518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.561518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.653562 (E_RNA) where: Base-Base interactions energy: -230.189 where: short stacking energy: -82.982 Base-Backbone interact. energy: 1.821 local terms energy: -90.284686 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -20.945 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -311.282094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.282094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.344058 (E_RNA) where: Base-Base interactions energy: -217.997 where: short stacking energy: -86.606 Base-Backbone interact. energy: -0.949 local terms energy: -92.398446 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -23.644 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: 5 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -275.938161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.938161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.446370 (E_RNA) where: Base-Base interactions energy: -213.872 where: short stacking energy: -74.362 Base-Backbone interact. energy: -0.536 local terms energy: -66.038140 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -0.574 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -273.502548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.502548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.999678 (E_RNA) where: Base-Base interactions energy: -200.352 where: short stacking energy: -67.885 Base-Backbone interact. energy: 0.019 local terms energy: -73.666300 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -15.627 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: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -283.400399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.400399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.644759 (E_RNA) where: Base-Base interactions energy: -202.637 where: short stacking energy: -79.607 Base-Backbone interact. energy: -0.415 local terms energy: -80.592630 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -18.619 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -257.528538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.528538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.950900 (E_RNA) where: Base-Base interactions energy: -180.721 where: short stacking energy: -64.921 Base-Backbone interact. energy: -1.512 local terms energy: -75.718185 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -13.038 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: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -329.554501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.554501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.692654 (E_RNA) where: Base-Base interactions energy: -231.038 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.727 local terms energy: -97.927193 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -25.827 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: 3 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -323.204051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.204051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.401646 (E_RNA) where: Base-Base interactions energy: -233.407 where: short stacking energy: -90.271 Base-Backbone interact. energy: -0.535 local terms energy: -89.459305 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -17.405 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: 4 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -316.743475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.743475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.794444 (E_RNA) where: Base-Base interactions energy: -234.463 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.332 local terms energy: -82.000088 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -24.446 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: 6 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -322.145008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.145008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.253366 (E_RNA) where: Base-Base interactions energy: -232.070 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.807 local terms energy: -89.375783 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -26.356 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -282.173448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.173448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.158755 (E_RNA) where: Base-Base interactions energy: -218.864 where: short stacking energy: -70.626 Base-Backbone interact. energy: -0.493 local terms energy: -66.801373 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 3.985 (S_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: 211 Temperature: 1.221429 Total energy: -284.224454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.224454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.408881 (E_RNA) where: Base-Base interactions energy: -207.539 where: short stacking energy: -78.080 Base-Backbone interact. energy: -0.938 local terms energy: -75.932580 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -18.628 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: 8 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -288.200725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.200725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.372043 (E_RNA) where: Base-Base interactions energy: -207.066 where: short stacking energy: -84.867 Base-Backbone interact. energy: -0.468 local terms energy: -80.838446 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -22.377 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -241.229262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.229262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.426520 (E_RNA) where: Base-Base interactions energy: -162.954 where: short stacking energy: -58.957 Base-Backbone interact. energy: -0.389 local terms energy: -78.083555 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -11.717 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: 212 Temperature: 0.900000 Total energy: -319.967068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.967068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.990842 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -98.241 Base-Backbone interact. energy: 0.092 local terms energy: -89.545464 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -25.573 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: 212 Temperature: 0.964286 Total energy: -326.604490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.604490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.655635 (E_RNA) where: Base-Base interactions energy: -235.480 where: short stacking energy: -93.078 Base-Backbone interact. energy: -0.429 local terms energy: -90.747087 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -21.399 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: 4 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -330.351668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.351668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.425870 (E_RNA) where: Base-Base interactions energy: -236.253 where: short stacking energy: -92.082 Base-Backbone interact. energy: -0.979 local terms energy: -93.194317 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -24.289 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: 6 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -316.439902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.439902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.529646 (E_RNA) where: Base-Base interactions energy: -220.963 where: short stacking energy: -83.286 Base-Backbone interact. energy: 0.018 local terms energy: -95.584950 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -24.881 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -285.026798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.026798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.300993 (E_RNA) where: Base-Base interactions energy: -206.866 where: short stacking energy: -78.634 Base-Backbone interact. energy: 0.948 local terms energy: -79.383205 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -19.964 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: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -275.188362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.188362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.838290 (E_RNA) where: Base-Base interactions energy: -206.155 where: short stacking energy: -70.557 Base-Backbone interact. energy: 1.175 local terms energy: -72.858724 where: bonds (distance) C4'-P energy: -8.150 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 2.650 (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: 8 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -285.904220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.904220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.927024 (E_RNA) where: Base-Base interactions energy: -201.756 where: short stacking energy: -65.814 Base-Backbone interact. energy: -0.345 local terms energy: -83.826086 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -14.941 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -244.540820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.540820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.645188 (E_RNA) where: Base-Base interactions energy: -186.306 where: short stacking energy: -70.528 Base-Backbone interact. energy: -1.881 local terms energy: -56.458226 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -2.455 tors. eta vs tors. theta energy: -13.652 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: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -329.990700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.990700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.154911 (E_RNA) where: Base-Base interactions energy: -231.254 where: short stacking energy: -89.328 Base-Backbone interact. energy: 0.063 local terms energy: -98.963785 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -23.538 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -334.957412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.957412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.360041 (E_RNA) where: Base-Base interactions energy: -232.576 where: short stacking energy: -95.122 Base-Backbone interact. energy: -0.624 local terms energy: -102.159864 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -24.149 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -309.959453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.959453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.015748 (E_RNA) where: Base-Base interactions energy: -222.312 where: short stacking energy: -83.277 Base-Backbone interact. energy: 0.752 local terms energy: -88.456280 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -20.794 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: 6 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -324.401935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.401935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.414403 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -97.560 Base-Backbone interact. energy: 0.545 local terms energy: -86.374610 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -24.636 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: 7 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -274.072700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.072700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.177267 (E_RNA) where: Base-Base interactions energy: -199.296 where: short stacking energy: -74.460 Base-Backbone interact. energy: -1.510 local terms energy: -73.371813 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -11.207 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: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -266.018912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.018912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.200573 (E_RNA) where: Base-Base interactions energy: -182.176 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.167 local terms energy: -83.857899 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -19.129 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: 5 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -278.312468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.312468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.528940 (E_RNA) where: Base-Base interactions energy: -196.575 where: short stacking energy: -77.327 Base-Backbone interact. energy: -1.080 local terms energy: -80.874202 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -18.742 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -230.764681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.764681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.940771 (E_RNA) where: Base-Base interactions energy: -159.876 where: short stacking energy: -54.409 Base-Backbone interact. energy: -0.187 local terms energy: -70.877947 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -13.344 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -344.307516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.307516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.535263 (E_RNA) where: Base-Base interactions energy: -243.501 where: short stacking energy: -99.710 Base-Backbone interact. energy: -0.406 local terms energy: -100.627749 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -23.760 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: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -325.009915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.009915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.029910 (E_RNA) where: Base-Base interactions energy: -234.363 where: short stacking energy: -93.769 Base-Backbone interact. energy: -0.508 local terms energy: -90.158689 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -25.317 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: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -323.595777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.595777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.610656 (E_RNA) where: Base-Base interactions energy: -225.971 where: short stacking energy: -93.332 Base-Backbone interact. energy: -0.591 local terms energy: -97.048849 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -25.698 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: 214 Temperature: 1.092857 Total energy: -308.688460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.688460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.091825 (E_RNA) where: Base-Base interactions energy: -218.544 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.802 local terms energy: -89.745217 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -20.009 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: 7 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -269.553597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.553597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.610387 (E_RNA) where: Base-Base interactions energy: -196.556 where: short stacking energy: -69.763 Base-Backbone interact. energy: 3.071 local terms energy: -76.125283 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -11.532 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: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -267.042218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.042218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.331887 (E_RNA) where: Base-Base interactions energy: -191.026 where: short stacking energy: -72.299 Base-Backbone interact. energy: -0.995 local terms energy: -75.310846 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -9.633 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -16.979 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: 214 Temperature: 1.285714 Total energy: -289.827961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.827961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.957563 (E_RNA) where: Base-Base interactions energy: -198.914 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.615 local terms energy: -90.428669 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -21.102 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -232.671212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.671212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.333558 (E_RNA) where: Base-Base interactions energy: -165.560 where: short stacking energy: -58.425 Base-Backbone interact. energy: -0.482 local terms energy: -67.291730 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -14.626 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -337.362688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.362688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.462546 (E_RNA) where: Base-Base interactions energy: -235.984 where: short stacking energy: -98.595 Base-Backbone interact. energy: -0.470 local terms energy: -101.008504 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -22.455 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: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -318.591431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.591431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.800589 (E_RNA) where: Base-Base interactions energy: -228.824 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.479 local terms energy: -89.497431 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -21.695 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: 1 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -310.944227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.944227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.963993 (E_RNA) where: Base-Base interactions energy: -214.712 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.677 local terms energy: -95.574900 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -19.115 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: 215 Temperature: 1.092857 Total energy: -302.417581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.417581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.682113 (E_RNA) where: Base-Base interactions energy: -219.083 where: short stacking energy: -81.230 Base-Backbone interact. energy: -1.400 local terms energy: -82.199612 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -18.097 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: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -263.528943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.528943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.587868 (E_RNA) where: Base-Base interactions energy: -191.780 where: short stacking energy: -62.293 Base-Backbone interact. energy: -0.594 local terms energy: -71.213477 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -13.236 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: 5 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -270.857588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.857588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.385257 (E_RNA) where: Base-Base interactions energy: -190.705 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.441 local terms energy: -80.239459 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -281.156189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.156189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.234133 (E_RNA) where: Base-Base interactions energy: -197.326 where: short stacking energy: -67.905 Base-Backbone interact. energy: -1.371 local terms energy: -82.536770 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -17.300 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: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -234.626009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.626009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.913912 (E_RNA) where: Base-Base interactions energy: -167.755 where: short stacking energy: -59.248 Base-Backbone interact. energy: -0.709 local terms energy: -66.450047 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -12.319 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -331.719306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.719306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.866468 (E_RNA) where: Base-Base interactions energy: -237.886 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.452 local terms energy: -93.528465 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -26.333 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: 3 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -334.201716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.201716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.291653 (E_RNA) where: Base-Base interactions energy: -234.401 where: short stacking energy: -93.620 Base-Backbone interact. energy: -0.570 local terms energy: -99.320803 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -24.214 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: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -307.701857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.701857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.719150 (E_RNA) where: Base-Base interactions energy: -214.966 where: short stacking energy: -86.509 Base-Backbone interact. energy: 0.274 local terms energy: -93.026457 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -19.528 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: 1 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -298.561565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.561565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.573847 (E_RNA) where: Base-Base interactions energy: -214.204 where: short stacking energy: -84.872 Base-Backbone interact. energy: -0.283 local terms energy: -84.087043 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -22.518 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: 5 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -278.233602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.233602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.687142 (E_RNA) where: Base-Base interactions energy: -196.782 where: short stacking energy: -79.456 Base-Backbone interact. energy: -1.674 local terms energy: -80.231072 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 0.454 (S_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: 216 Temperature: 1.221429 Total energy: -271.347178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.347178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.462213 (E_RNA) where: Base-Base interactions energy: -201.332 where: short stacking energy: -65.185 Base-Backbone interact. energy: -1.057 local terms energy: -69.073176 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -6.336 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: 216 Temperature: 1.285714 Total energy: -265.417829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.417829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.718098 (E_RNA) where: Base-Base interactions energy: -182.244 where: short stacking energy: -71.672 Base-Backbone interact. energy: -0.656 local terms energy: -82.818237 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -17.453 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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -284.653908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.653908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.260632 (E_RNA) where: Base-Base interactions energy: -203.171 where: short stacking energy: -73.234 Base-Backbone interact. energy: 1.092 local terms energy: -83.181631 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -19.784 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -335.768221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.768221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.867644 (E_RNA) where: Base-Base interactions energy: -241.326 where: short stacking energy: -96.059 Base-Backbone interact. energy: -0.589 local terms energy: -93.952007 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -23.595 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: 217 Temperature: 0.964286 Total energy: -332.119828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.119828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.425306 (E_RNA) where: Base-Base interactions energy: -230.813 where: short stacking energy: -89.521 Base-Backbone interact. energy: -0.806 local terms energy: -100.805438 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -24.837 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: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -323.109397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.109397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.239756 (E_RNA) where: Base-Base interactions energy: -222.837 where: short stacking energy: -93.306 Base-Backbone interact. energy: -0.787 local terms energy: -99.616237 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -21.682 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: 1 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -300.342752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.342752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.431236 (E_RNA) where: Base-Base interactions energy: -213.197 where: short stacking energy: -73.668 Base-Backbone interact. energy: -1.264 local terms energy: -85.970079 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -16.200 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: 5 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -283.122637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.122637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.238855 (E_RNA) where: Base-Base interactions energy: -193.279 where: short stacking energy: -71.725 Base-Backbone interact. energy: -0.441 local terms energy: -89.518257 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -16.050 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: 217 Temperature: 1.221429 Total energy: -250.905284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.905284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.191849 (E_RNA) where: Base-Base interactions energy: -191.131 where: short stacking energy: -65.111 Base-Backbone interact. energy: -0.090 local terms energy: -59.970566 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -13.065 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: 217 Temperature: 1.285714 Total energy: -269.068106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.068106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.615902 (E_RNA) where: Base-Base interactions energy: -190.413 where: short stacking energy: -64.008 Base-Backbone interact. energy: -0.871 local terms energy: -78.331568 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -10.863 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: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -283.110732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.110732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.307627 (E_RNA) where: Base-Base interactions energy: -205.748 where: short stacking energy: -82.730 Base-Backbone interact. energy: -0.257 local terms energy: -77.302593 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -20.560 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -330.937803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.122226 (E_RNA) where: Base-Base interactions energy: -240.367 where: short stacking energy: -95.966 Base-Backbone interact. energy: -0.607 local terms energy: -90.148446 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -23.860 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: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -332.991056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.991056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.202312 (E_RNA) where: Base-Base interactions energy: -235.474 where: short stacking energy: -101.932 Base-Backbone interact. energy: -0.315 local terms energy: -97.413147 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -26.314 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -311.144788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.144788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.375134 (E_RNA) where: Base-Base interactions energy: -219.015 where: short stacking energy: -91.614 Base-Backbone interact. energy: 0.373 local terms energy: -92.732760 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -21.725 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: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -310.859673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.859673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.882003 (E_RNA) where: Base-Base interactions energy: -223.223 where: short stacking energy: -94.122 Base-Backbone interact. energy: -0.805 local terms energy: -86.854361 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -18.585 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: 5 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -284.653128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.653128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.941691 (E_RNA) where: Base-Base interactions energy: -200.966 where: short stacking energy: -78.210 Base-Backbone interact. energy: -1.159 local terms energy: -82.817309 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -18.059 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -255.973459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.973459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.053767 (E_RNA) where: Base-Base interactions energy: -180.510 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.770 local terms energy: -74.773799 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -16.242 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: 7 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -280.326127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.326127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.584132 (E_RNA) where: Base-Base interactions energy: -199.417 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.396 local terms energy: -80.770805 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -15.203 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: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -269.572022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.572022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.723974 (E_RNA) where: Base-Base interactions energy: -209.139 where: short stacking energy: -75.306 Base-Backbone interact. energy: 0.181 local terms energy: -60.766095 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -20.514 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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -334.567760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.567760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.592286 (E_RNA) where: Base-Base interactions energy: -243.584 where: short stacking energy: -96.109 Base-Backbone interact. energy: 3.633 local terms energy: -94.641272 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -23.352 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: 6 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -327.009079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.009079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.036130 (E_RNA) where: Base-Base interactions energy: -234.562 where: short stacking energy: -98.510 Base-Backbone interact. energy: -0.356 local terms energy: -92.118443 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -26.407 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: 1 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -302.924070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.924070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.131706 (E_RNA) where: Base-Base interactions energy: -219.895 where: short stacking energy: -86.847 Base-Backbone interact. energy: 0.193 local terms energy: -83.429446 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -19.266 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: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -297.553522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.553522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.731716 (E_RNA) where: Base-Base interactions energy: -212.389 where: short stacking energy: -82.619 Base-Backbone interact. energy: -0.654 local terms energy: -84.688593 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -22.109 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: 5 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -291.239513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.239513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.317906 (E_RNA) where: Base-Base interactions energy: -208.155 where: short stacking energy: -79.011 Base-Backbone interact. energy: -0.328 local terms energy: -82.835360 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -16.018 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: 7 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -278.239929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.239929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.239929 (E_RNA) where: Base-Base interactions energy: -200.611 where: short stacking energy: -77.030 Base-Backbone interact. energy: -0.884 local terms energy: -76.744535 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -264.764149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.764149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.764149 (E_RNA) where: Base-Base interactions energy: -196.647 where: short stacking energy: -70.503 Base-Backbone interact. energy: -0.865 local terms energy: -67.251930 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -286.567421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.567421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.715184 (E_RNA) where: Base-Base interactions energy: -213.517 where: short stacking energy: -81.965 Base-Backbone interact. energy: -0.397 local terms energy: -72.801138 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -16.568 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: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -339.727759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.727759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.774602 (E_RNA) where: Base-Base interactions energy: -246.524 where: short stacking energy: -101.635 Base-Backbone interact. energy: 2.042 local terms energy: -95.292624 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -25.788 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: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -320.399382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.399382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.557448 (E_RNA) where: Base-Base interactions energy: -235.032 where: short stacking energy: -94.003 Base-Backbone interact. energy: -1.040 local terms energy: -84.485777 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -23.370 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: 4 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -305.076417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.076417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.096285 (E_RNA) where: Base-Base interactions energy: -215.347 where: short stacking energy: -86.824 Base-Backbone interact. energy: -0.817 local terms energy: -88.932358 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -22.287 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: 1 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -298.127686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.127686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.253999 (E_RNA) where: Base-Base interactions energy: -209.680 where: short stacking energy: -76.032 Base-Backbone interact. energy: 5.726 local terms energy: -94.300189 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -16.758 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -283.220549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.220549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.396476 (E_RNA) where: Base-Base interactions energy: -204.378 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.455 local terms energy: -78.563739 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -16.526 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: 220 Temperature: 1.221429 Total energy: -270.484505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.484505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.498063 (E_RNA) where: Base-Base interactions energy: -192.482 where: short stacking energy: -71.264 Base-Backbone interact. energy: 0.330 local terms energy: -78.345971 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -16.968 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: 2 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -265.015061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.015061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.135986 (E_RNA) where: Base-Base interactions energy: -187.583 where: short stacking energy: -78.817 Base-Backbone interact. energy: -0.546 local terms energy: -77.007059 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -17.929 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: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -296.996673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.996673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.129852 (E_RNA) where: Base-Base interactions energy: -210.114 where: short stacking energy: -78.658 Base-Backbone interact. energy: -0.436 local terms energy: -86.579929 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -17.173 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -351.209810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.209810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.231731 (E_RNA) where: Base-Base interactions energy: -251.297 where: short stacking energy: -107.577 Base-Backbone interact. energy: -0.328 local terms energy: -99.606587 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -25.193 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: 4 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -334.131131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.131131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.217899 (E_RNA) where: Base-Base interactions energy: -235.475 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.713 local terms energy: -98.029873 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -22.613 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: 6 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -328.655105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.655105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.709516 (E_RNA) where: Base-Base interactions energy: -243.409 where: short stacking energy: -101.614 Base-Backbone interact. energy: -0.357 local terms energy: -84.944074 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -8.913 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -23.881 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: 1 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -300.461888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.461888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.646718 (E_RNA) where: Base-Base interactions energy: -217.193 where: short stacking energy: -82.056 Base-Backbone interact. energy: 2.628 local terms energy: -86.081172 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -23.468 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -287.018159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.018159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.108150 (E_RNA) where: Base-Base interactions energy: -196.045 where: short stacking energy: -70.928 Base-Backbone interact. energy: -0.896 local terms energy: -90.166697 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -17.295 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: 2 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -273.630689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.630689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.727155 (E_RNA) where: Base-Base interactions energy: -203.544 where: short stacking energy: -85.106 Base-Backbone interact. energy: -1.308 local terms energy: -68.874947 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -18.400 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: 5 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -263.460230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.460230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.816986 (E_RNA) where: Base-Base interactions energy: -197.880 where: short stacking energy: -75.656 Base-Backbone interact. energy: 1.340 local terms energy: -67.277192 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -17.360 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: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -269.251240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.251240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.746410 (E_RNA) where: Base-Base interactions energy: -190.377 where: short stacking energy: -72.221 Base-Backbone interact. energy: -0.433 local terms energy: -78.936712 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -17.083 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: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -330.617630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.617630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.674748 (E_RNA) where: Base-Base interactions energy: -235.463 where: short stacking energy: -97.736 Base-Backbone interact. energy: -1.105 local terms energy: -94.106230 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -23.463 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: 4 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -334.452720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.452720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.495202 (E_RNA) where: Base-Base interactions energy: -236.790 where: short stacking energy: -94.916 Base-Backbone interact. energy: -0.589 local terms energy: -97.116347 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -24.279 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: 222 Temperature: 1.028571 Total energy: -330.403580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.403580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.417530 (E_RNA) where: Base-Base interactions energy: -238.693 where: short stacking energy: -92.992 Base-Backbone interact. energy: -0.406 local terms energy: -91.318598 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -22.772 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: 1 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -298.448252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.448252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.645291 (E_RNA) where: Base-Base interactions energy: -215.239 where: short stacking energy: -84.741 Base-Backbone interact. energy: -0.403 local terms energy: -83.003536 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -19.139 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: 7 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -285.184466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.184466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.539415 (E_RNA) where: Base-Base interactions energy: -209.231 where: short stacking energy: -75.929 Base-Backbone interact. energy: -0.782 local terms energy: -75.526492 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -18.659 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -277.820699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.820699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.834649 (E_RNA) where: Base-Base interactions energy: -199.644 where: short stacking energy: -79.164 Base-Backbone interact. energy: -0.126 local terms energy: -78.065101 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -19.451 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: 8 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -277.487196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.487196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.542063 (E_RNA) where: Base-Base interactions energy: -195.792 where: short stacking energy: -73.516 Base-Backbone interact. energy: -0.729 local terms energy: -81.021196 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -20.754 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: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -268.461648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.461648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.467334 (E_RNA) where: Base-Base interactions energy: -197.074 where: short stacking energy: -77.870 Base-Backbone interact. energy: 0.935 local terms energy: -72.328659 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -18.721 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: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -324.854992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.854992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.985911 (E_RNA) where: Base-Base interactions energy: -231.896 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.486 local terms energy: -92.603733 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -21.123 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: 6 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -328.856469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.856469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.869399 (E_RNA) where: Base-Base interactions energy: -236.260 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.486 local terms energy: -92.123350 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -25.238 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: 4 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -315.745508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.745508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.863893 (E_RNA) where: Base-Base interactions energy: -221.630 where: short stacking energy: -78.146 Base-Backbone interact. energy: -0.265 local terms energy: -93.968933 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -21.460 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: 1 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -309.985296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.985296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.072553 (E_RNA) where: Base-Base interactions energy: -216.257 where: short stacking energy: -88.666 Base-Backbone interact. energy: -0.927 local terms energy: -92.887592 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -22.776 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: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -279.691869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.691869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.948056 (E_RNA) where: Base-Base interactions energy: -195.398 where: short stacking energy: -74.669 Base-Backbone interact. energy: -0.369 local terms energy: -84.180836 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -15.741 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: 8 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -302.506308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.506308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.506308 (E_RNA) where: Base-Base interactions energy: -214.159 where: short stacking energy: -77.139 Base-Backbone interact. energy: -0.424 local terms energy: -87.922652 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -270.741543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.741543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.842946 (E_RNA) where: Base-Base interactions energy: -183.381 where: short stacking energy: -67.350 Base-Backbone interact. energy: -0.433 local terms energy: -87.028970 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -16.771 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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -242.634825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.634825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.970705 (E_RNA) where: Base-Base interactions energy: -180.931 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.218 local terms energy: -61.821829 where: bonds (distance) C4'-P energy: -9.464 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -10.398 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: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -342.647946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.647946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.831438 (E_RNA) where: Base-Base interactions energy: -241.534 where: short stacking energy: -96.882 Base-Backbone interact. energy: -0.385 local terms energy: -100.912751 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -26.322 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: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -326.688693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.688693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.694854 (E_RNA) where: Base-Base interactions energy: -232.731 where: short stacking energy: -87.346 Base-Backbone interact. energy: -0.594 local terms energy: -93.369139 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -23.696 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: 1 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -316.598443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.598443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.746051 (E_RNA) where: Base-Base interactions energy: -219.659 where: short stacking energy: -84.190 Base-Backbone interact. energy: -0.324 local terms energy: -96.762351 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -21.586 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: 224 Temperature: 1.092857 Total energy: -320.724856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.724856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.949953 (E_RNA) where: Base-Base interactions energy: -235.490 where: short stacking energy: -92.003 Base-Backbone interact. energy: -0.572 local terms energy: -84.888180 where: bonds (distance) C4'-P energy: -5.484 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -26.156 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: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -313.727814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.727814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.754947 (E_RNA) where: Base-Base interactions energy: -223.700 where: short stacking energy: -93.528 Base-Backbone interact. energy: -0.411 local terms energy: -89.644301 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -23.993 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: 7 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -290.938916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.938916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.141010 (E_RNA) where: Base-Base interactions energy: -210.985 where: short stacking energy: -84.115 Base-Backbone interact. energy: -0.497 local terms energy: -79.659607 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -20.183 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: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -288.829766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.829766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.947117 (E_RNA) where: Base-Base interactions energy: -206.935 where: short stacking energy: -81.533 Base-Backbone interact. energy: -0.761 local terms energy: -81.250232 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -18.428 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: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -241.411052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.411052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.544321 (E_RNA) where: Base-Base interactions energy: -176.172 where: short stacking energy: -65.703 Base-Backbone interact. energy: -0.493 local terms energy: -64.879199 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -8.236 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -16.767 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: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -343.646625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.646625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.924596 (E_RNA) where: Base-Base interactions energy: -241.882 where: short stacking energy: -96.147 Base-Backbone interact. energy: -0.619 local terms energy: -101.423735 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -26.332 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: 3 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -330.134769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.134769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.198625 (E_RNA) where: Base-Base interactions energy: -236.656 where: short stacking energy: -95.511 Base-Backbone interact. energy: -1.076 local terms energy: -92.465909 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -24.243 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: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -305.342801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.342801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.460187 (E_RNA) where: Base-Base interactions energy: -215.384 where: short stacking energy: -79.307 Base-Backbone interact. energy: 0.487 local terms energy: -90.562819 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -19.369 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -318.888954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.888954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.951659 (E_RNA) where: Base-Base interactions energy: -228.151 where: short stacking energy: -95.010 Base-Backbone interact. energy: -1.238 local terms energy: -89.561757 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -23.282 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: 225 Temperature: 1.157143 Total energy: -306.835125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.835125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.910264 (E_RNA) where: Base-Base interactions energy: -219.916 where: short stacking energy: -84.159 Base-Backbone interact. energy: -0.432 local terms energy: -86.561336 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -22.333 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: 7 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -291.763806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.763806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.002323 (E_RNA) where: Base-Base interactions energy: -207.984 where: short stacking energy: -83.298 Base-Backbone interact. energy: 0.600 local terms energy: -84.618224 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -21.991 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: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -269.832306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.832306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.940549 (E_RNA) where: Base-Base interactions energy: -196.564 where: short stacking energy: -75.970 Base-Backbone interact. energy: 0.812 local terms energy: -74.188534 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -16.685 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: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -236.417116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.417116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.785441 (E_RNA) where: Base-Base interactions energy: -171.666 where: short stacking energy: -58.407 Base-Backbone interact. energy: -0.699 local terms energy: -64.420782 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -8.864 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: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -328.198042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.198042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.304243 (E_RNA) where: Base-Base interactions energy: -228.111 where: short stacking energy: -83.437 Base-Backbone interact. energy: -0.301 local terms energy: -99.891518 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -20.245 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: 6 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -344.019742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.019742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.081682 (E_RNA) where: Base-Base interactions energy: -242.457 where: short stacking energy: -98.928 Base-Backbone interact. energy: -0.989 local terms energy: -100.635205 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -25.252 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: 4 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -324.564219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.564219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.635528 (E_RNA) where: Base-Base interactions energy: -229.997 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.611 local terms energy: -94.027024 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -23.521 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: 1 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -311.436070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.436070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.489399 (E_RNA) where: Base-Base interactions energy: -214.629 where: short stacking energy: -81.900 Base-Backbone interact. energy: -1.155 local terms energy: -95.705217 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -22.831 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -299.945095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.945095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.008180 (E_RNA) where: Base-Base interactions energy: -208.701 where: short stacking energy: -80.329 Base-Backbone interact. energy: -0.138 local terms energy: -91.169340 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -23.340 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: 8 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -307.400034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.400034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.404512 (E_RNA) where: Base-Base interactions energy: -220.521 where: short stacking energy: -95.316 Base-Backbone interact. energy: -1.006 local terms energy: -85.877498 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -20.577 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: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -253.222484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.222484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.289732 (E_RNA) where: Base-Base interactions energy: -189.403 where: short stacking energy: -68.312 Base-Backbone interact. energy: 0.474 local terms energy: -64.360151 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -9.762 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -245.091832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.091832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.112072 (E_RNA) where: Base-Base interactions energy: -178.990 where: short stacking energy: -61.645 Base-Backbone interact. energy: 1.154 local terms energy: -67.276322 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -9.648 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: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -335.763961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.763961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.024065 (E_RNA) where: Base-Base interactions energy: -237.706 where: short stacking energy: -93.082 Base-Backbone interact. energy: -1.020 local terms energy: -97.297969 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -24.901 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: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -332.456185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.456185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.571485 (E_RNA) where: Base-Base interactions energy: -232.473 where: short stacking energy: -94.460 Base-Backbone interact. energy: -0.287 local terms energy: -99.811402 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -24.631 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: 6 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -327.132817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.132817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.306263 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -98.819 Base-Backbone interact. energy: 1.840 local terms energy: -98.202542 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -24.876 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: 1 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -315.928525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.928525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.970181 (E_RNA) where: Base-Base interactions energy: -216.398 where: short stacking energy: -84.534 Base-Backbone interact. energy: -0.258 local terms energy: -99.314301 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -22.791 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: 7 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -282.789919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.789919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.119661 (E_RNA) where: Base-Base interactions energy: -195.626 where: short stacking energy: -74.568 Base-Backbone interact. energy: 0.597 local terms energy: -88.090988 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -17.059 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: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -251.203342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.203342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.511709 (E_RNA) where: Base-Base interactions energy: -184.485 where: short stacking energy: -71.482 Base-Backbone interact. energy: -0.318 local terms energy: -66.707998 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -9.545 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -295.497697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.497697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.925579 (E_RNA) where: Base-Base interactions energy: -210.533 where: short stacking energy: -80.917 Base-Backbone interact. energy: -0.366 local terms energy: -85.026866 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -21.413 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: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -263.831212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.831212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.156014 (E_RNA) where: Base-Base interactions energy: -190.294 where: short stacking energy: -78.200 Base-Backbone interact. energy: -0.036 local terms energy: -73.826022 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -15.551 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: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -340.919386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.919386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.011269 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -97.684 Base-Backbone interact. energy: -0.190 local terms energy: -97.411384 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -23.826 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: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -337.201337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.201337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.229184 (E_RNA) where: Base-Base interactions energy: -241.079 where: short stacking energy: -92.601 Base-Backbone interact. energy: -0.701 local terms energy: -95.448801 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -24.244 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: 1 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -314.336901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.336901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.412512 (E_RNA) where: Base-Base interactions energy: -222.638 where: short stacking energy: -90.230 Base-Backbone interact. energy: -0.365 local terms energy: -91.408968 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -23.362 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -320.537671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.537671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.958084 (E_RNA) where: Base-Base interactions energy: -228.488 where: short stacking energy: -94.746 Base-Backbone interact. energy: -0.881 local terms energy: -91.588579 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -25.194 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: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -292.162730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.162730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.453944 (E_RNA) where: Base-Base interactions energy: -210.319 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.383 local terms energy: -81.752293 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -18.939 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -282.214148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.214148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.264877 (E_RNA) where: Base-Base interactions energy: -200.267 where: short stacking energy: -72.329 Base-Backbone interact. energy: -0.801 local terms energy: -81.196930 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -18.212 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: 228 Temperature: 1.285714 Total energy: -298.166829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.166829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.463787 (E_RNA) where: Base-Base interactions energy: -223.781 where: short stacking energy: -86.903 Base-Backbone interact. energy: -1.960 local terms energy: -72.723140 where: bonds (distance) C4'-P energy: -10.702 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -24.420 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: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -276.025930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.025930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.171822 (E_RNA) where: Base-Base interactions energy: -202.907 where: short stacking energy: -84.275 Base-Backbone interact. energy: -0.090 local terms energy: -73.175360 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -17.529 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -346.076291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.076291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.149222 (E_RNA) where: Base-Base interactions energy: -241.267 where: short stacking energy: -102.758 Base-Backbone interact. energy: -0.638 local terms energy: -104.244232 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -25.636 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: 3 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -330.577383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.577383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.661286 (E_RNA) where: Base-Base interactions energy: -231.216 where: short stacking energy: -82.842 Base-Backbone interact. energy: -1.132 local terms energy: -98.313115 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -23.010 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: 1 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -306.224675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.224675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.266065 (E_RNA) where: Base-Base interactions energy: -218.231 where: short stacking energy: -82.624 Base-Backbone interact. energy: 2.437 local terms energy: -90.471479 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -20.755 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: 6 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -317.155827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.155827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.189521 (E_RNA) where: Base-Base interactions energy: -233.064 where: short stacking energy: -97.782 Base-Backbone interact. energy: -0.056 local terms energy: -84.070144 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -25.124 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: 229 Temperature: 1.157143 Total energy: -298.137507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.137507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.250132 (E_RNA) where: Base-Base interactions energy: -221.080 where: short stacking energy: -89.051 Base-Backbone interact. energy: 1.716 local terms energy: -78.886570 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -21.774 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: 8 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -288.462902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.462902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.862638 (E_RNA) where: Base-Base interactions energy: -203.702 where: short stacking energy: -80.159 Base-Backbone interact. energy: -0.203 local terms energy: -84.958217 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -18.886 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: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -280.702182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.702182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.101350 (E_RNA) where: Base-Base interactions energy: -193.585 where: short stacking energy: -71.252 Base-Backbone interact. energy: -1.098 local terms energy: -86.418405 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -20.184 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -261.564477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.564477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.736039 (E_RNA) where: Base-Base interactions energy: -199.238 where: short stacking energy: -81.071 Base-Backbone interact. energy: -0.623 local terms energy: -61.875271 where: bonds (distance) C4'-P energy: -3.979 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -20.973 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: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -323.118982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.118982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.175168 (E_RNA) where: Base-Base interactions energy: -229.768 where: short stacking energy: -85.227 Base-Backbone interact. energy: 0.414 local terms energy: -93.821156 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -21.055 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: 4 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -335.686635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.686635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.686635 (E_RNA) where: Base-Base interactions energy: -242.142 where: short stacking energy: -97.655 Base-Backbone interact. energy: -0.344 local terms energy: -93.200075 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -320.200099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.200099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.447926 (E_RNA) where: Base-Base interactions energy: -233.354 where: short stacking energy: -89.534 Base-Backbone interact. energy: -0.458 local terms energy: -86.635349 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -23.047 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: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -307.987865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.047946 (E_RNA) where: Base-Base interactions energy: -223.707 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.165 local terms energy: -84.175762 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -20.195 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: 8 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -307.918754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.918754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.180542 (E_RNA) where: Base-Base interactions energy: -218.560 where: short stacking energy: -89.384 Base-Backbone interact. energy: -0.071 local terms energy: -89.548902 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -21.369 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -284.781088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.781088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.824225 (E_RNA) where: Base-Base interactions energy: -197.098 where: short stacking energy: -74.537 Base-Backbone interact. energy: -0.688 local terms energy: -87.037307 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -18.625 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: 2 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -256.903358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.903358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.287434 (E_RNA) where: Base-Base interactions energy: -182.245 where: short stacking energy: -70.941 Base-Backbone interact. energy: -0.446 local terms energy: -74.596177 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -14.762 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: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -265.709599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.709599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.738243 (E_RNA) where: Base-Base interactions energy: -183.743 where: short stacking energy: -67.312 Base-Backbone interact. energy: -0.712 local terms energy: -81.283716 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -16.663 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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -338.008216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.008216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.225204 (E_RNA) where: Base-Base interactions energy: -236.730 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.920 local terms energy: -100.574887 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -24.386 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: 6 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -340.976627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.976627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.998878 (E_RNA) where: Base-Base interactions energy: -240.090 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.471 local terms energy: -100.437212 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -23.009 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: 4 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -323.114432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.114432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.114432 (E_RNA) where: Base-Base interactions energy: -239.923 where: short stacking energy: -94.376 Base-Backbone interact. energy: -0.627 local terms energy: -82.564270 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -308.721810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.721810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.824274 (E_RNA) where: Base-Base interactions energy: -214.552 where: short stacking energy: -80.580 Base-Backbone interact. energy: -0.653 local terms energy: -93.619446 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -25.165 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: 1 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -291.911186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.911186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.937069 (E_RNA) where: Base-Base interactions energy: -216.141 where: short stacking energy: -80.154 Base-Backbone interact. energy: -0.890 local terms energy: -74.906037 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -19.380 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: 2 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -281.695958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.695958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.838466 (E_RNA) where: Base-Base interactions energy: -202.696 where: short stacking energy: -82.091 Base-Backbone interact. energy: -0.951 local terms energy: -78.191293 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -17.068 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: 5 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -278.777150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.777150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.954933 (E_RNA) where: Base-Base interactions energy: -195.435 where: short stacking energy: -74.638 Base-Backbone interact. energy: -0.757 local terms energy: -82.763435 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -16.381 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: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -279.322308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.322308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.793621 (E_RNA) where: Base-Base interactions energy: -205.222 where: short stacking energy: -69.053 Base-Backbone interact. energy: -1.513 local terms energy: -73.058868 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -17.013 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: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -326.515372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.515372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.816878 (E_RNA) where: Base-Base interactions energy: -232.330 where: short stacking energy: -90.964 Base-Backbone interact. energy: -0.521 local terms energy: -93.965977 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -22.290 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -334.521877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.521877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604447 (E_RNA) where: Base-Base interactions energy: -242.413 where: short stacking energy: -92.891 Base-Backbone interact. energy: -0.228 local terms energy: -91.963261 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -23.665 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: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -341.854985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.854985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.876035 (E_RNA) where: Base-Base interactions energy: -244.255 where: short stacking energy: -98.192 Base-Backbone interact. energy: 0.103 local terms energy: -97.724505 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -26.541 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: 8 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -303.221898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.221898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.221898 (E_RNA) where: Base-Base interactions energy: -218.955 where: short stacking energy: -87.752 Base-Backbone interact. energy: -0.297 local terms energy: -83.969387 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -278.074519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.074519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.353415 (E_RNA) where: Base-Base interactions energy: -200.249 where: short stacking energy: -76.717 Base-Backbone interact. energy: -0.426 local terms energy: -77.678828 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -12.237 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: 2 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -287.135333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.135333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.183970 (E_RNA) where: Base-Base interactions energy: -210.787 where: short stacking energy: -81.502 Base-Backbone interact. energy: 3.279 local terms energy: -79.676210 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -15.807 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: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -283.146607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.146607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.191959 (E_RNA) where: Base-Base interactions energy: -214.145 where: short stacking energy: -78.384 Base-Backbone interact. energy: -0.602 local terms energy: -68.444990 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -15.261 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: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -273.542418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.542418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.948556 (E_RNA) where: Base-Base interactions energy: -191.012 where: short stacking energy: -73.685 Base-Backbone interact. energy: -0.067 local terms energy: -82.868786 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -20.396 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: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -333.453984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.453984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.533966 (E_RNA) where: Base-Base interactions energy: -241.692 where: short stacking energy: -95.897 Base-Backbone interact. energy: -1.310 local terms energy: -90.532131 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -25.062 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: 4 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -335.738108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.738108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.888041 (E_RNA) where: Base-Base interactions energy: -235.692 where: short stacking energy: -95.290 Base-Backbone interact. energy: -0.554 local terms energy: -99.641581 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -27.128 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: 3 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -312.197777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.197777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.263001 (E_RNA) where: Base-Base interactions energy: -221.141 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.403 local terms energy: -90.719498 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -19.208 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: 8 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -302.859985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.859985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.908386 (E_RNA) where: Base-Base interactions energy: -205.956 where: short stacking energy: -81.551 Base-Backbone interact. energy: -0.680 local terms energy: -96.272818 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -20.155 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: 1 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -266.171001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.171001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.415683 (E_RNA) where: Base-Base interactions energy: -189.590 where: short stacking energy: -55.577 Base-Backbone interact. energy: -0.193 local terms energy: -76.632917 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -10.846 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -12.428 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: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -297.863057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.863057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.020089 (E_RNA) where: Base-Base interactions energy: -216.405 where: short stacking energy: -86.195 Base-Backbone interact. energy: -1.058 local terms energy: -80.556822 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -22.264 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: 2 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -271.381164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.381164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.450313 (E_RNA) where: Base-Base interactions energy: -206.482 where: short stacking energy: -80.944 Base-Backbone interact. energy: 0.220 local terms energy: -65.188003 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -19.796 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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -246.615126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.615126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.152684 (E_RNA) where: Base-Base interactions energy: -176.831 where: short stacking energy: -64.654 Base-Backbone interact. energy: -0.206 local terms energy: -70.115393 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -4.361 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -336.465884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.465884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.705386 (E_RNA) where: Base-Base interactions energy: -243.404 where: short stacking energy: -101.638 Base-Backbone interact. energy: -1.238 local terms energy: -92.063574 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -23.294 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: 6 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -326.941160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.941160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.009156 (E_RNA) where: Base-Base interactions energy: -232.957 where: short stacking energy: -92.056 Base-Backbone interact. energy: -0.206 local terms energy: -93.846494 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -22.371 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: 234 Temperature: 1.028571 Total energy: -310.501333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.501333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.511687 (E_RNA) where: Base-Base interactions energy: -216.974 where: short stacking energy: -79.402 Base-Backbone interact. energy: -0.103 local terms energy: -93.435466 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -20.883 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: 3 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -316.440591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.440591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.617664 (E_RNA) where: Base-Base interactions energy: -233.934 where: short stacking energy: -86.980 Base-Backbone interact. energy: -0.605 local terms energy: -82.078415 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -19.844 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: 7 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -281.975638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.975638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.135319 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -79.594 Base-Backbone interact. energy: -1.179 local terms energy: -78.085108 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -18.496 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: 1 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -276.192777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.192777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.438995 (E_RNA) where: Base-Base interactions energy: -209.793 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.768 local terms energy: -65.878233 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -18.461 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -256.149451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.149451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.444345 (E_RNA) where: Base-Base interactions energy: -183.418 where: short stacking energy: -66.400 Base-Backbone interact. energy: 0.645 local terms energy: -73.671496 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -14.708 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: 234 Temperature: 1.350000 Total energy: -269.027219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.027219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.433031 (E_RNA) where: Base-Base interactions energy: -196.907 where: short stacking energy: -74.148 Base-Backbone interact. energy: -0.390 local terms energy: -72.136282 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -10.040 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -22.486 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: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -339.222136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.222136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.389721 (E_RNA) where: Base-Base interactions energy: -240.439 where: short stacking energy: -96.579 Base-Backbone interact. energy: -1.526 local terms energy: -97.424456 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -24.855 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: 8 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -325.141812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.141812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.226732 (E_RNA) where: Base-Base interactions energy: -231.866 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.644 local terms energy: -92.717325 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -22.653 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -324.476161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.476161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.592503 (E_RNA) where: Base-Base interactions energy: -229.204 where: short stacking energy: -94.338 Base-Backbone interact. energy: -0.974 local terms energy: -94.414789 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -25.259 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: 235 Temperature: 1.092857 Total energy: -321.471925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.471925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.615272 (E_RNA) where: Base-Base interactions energy: -234.678 where: short stacking energy: -86.944 Base-Backbone interact. energy: -1.247 local terms energy: -85.689813 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -19.483 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: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -293.027455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.027455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.113143 (E_RNA) where: Base-Base interactions energy: -208.128 where: short stacking energy: -78.995 Base-Backbone interact. energy: 0.197 local terms energy: -85.182046 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -20.066 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -284.978258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.978258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.050937 (E_RNA) where: Base-Base interactions energy: -197.789 where: short stacking energy: -72.799 Base-Backbone interact. energy: 2.176 local terms energy: -89.437928 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -19.361 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: 5 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -276.342907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.342907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.525532 (E_RNA) where: Base-Base interactions energy: -201.401 where: short stacking energy: -76.592 Base-Backbone interact. energy: -0.569 local terms energy: -74.555980 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -16.447 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -255.714864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.714864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.814145 (E_RNA) where: Base-Base interactions energy: -186.699 where: short stacking energy: -70.199 Base-Backbone interact. energy: -0.690 local terms energy: -68.424836 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -9.590 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -18.695 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: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -334.648747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.648747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.740308 (E_RNA) where: Base-Base interactions energy: -236.561 where: short stacking energy: -96.953 Base-Backbone interact. energy: -0.870 local terms energy: -97.309424 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -22.870 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -324.928484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.928484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.984846 (E_RNA) where: Base-Base interactions energy: -221.614 where: short stacking energy: -83.237 Base-Backbone interact. energy: -0.709 local terms energy: -102.661246 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -26.141 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: 236 Temperature: 1.028571 Total energy: -330.910379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.910379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.923223 (E_RNA) where: Base-Base interactions energy: -241.536 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.422 local terms energy: -88.964912 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -22.348 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: 6 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -312.726646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.726646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.862747 (E_RNA) where: Base-Base interactions energy: -228.828 where: short stacking energy: -89.549 Base-Backbone interact. energy: -0.925 local terms energy: -83.110158 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -25.010 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: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -287.646628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.646628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.735657 (E_RNA) where: Base-Base interactions energy: -213.064 where: short stacking energy: -78.556 Base-Backbone interact. energy: -0.482 local terms energy: -74.189964 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -14.519 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: 7 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -279.732109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.732109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.783708 (E_RNA) where: Base-Base interactions energy: -198.891 where: short stacking energy: -74.920 Base-Backbone interact. energy: -1.238 local terms energy: -79.655260 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -16.869 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: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -282.759652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.759652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.812934 (E_RNA) where: Base-Base interactions energy: -198.608 where: short stacking energy: -75.740 Base-Backbone interact. energy: 3.345 local terms energy: -87.549769 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -16.892 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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -253.891648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.891648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.353950 (E_RNA) where: Base-Base interactions energy: -187.503 where: short stacking energy: -70.482 Base-Backbone interact. energy: -0.376 local terms energy: -66.474246 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -3.268 tors. eta vs tors. theta energy: -15.285 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -339.977468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.977468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.312804 (E_RNA) where: Base-Base interactions energy: -239.432 where: short stacking energy: -87.781 Base-Backbone interact. energy: -0.572 local terms energy: -100.309184 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -23.375 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: 3 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -327.214109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.214109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.310447 (E_RNA) where: Base-Base interactions energy: -230.275 where: short stacking energy: -83.585 Base-Backbone interact. energy: -0.992 local terms energy: -96.043771 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -19.808 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: 8 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -312.916205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.916205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.020856 (E_RNA) where: Base-Base interactions energy: -223.162 where: short stacking energy: -88.312 Base-Backbone interact. energy: -1.599 local terms energy: -88.259168 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -20.087 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: 1 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -299.730964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.730964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.813244 (E_RNA) where: Base-Base interactions energy: -210.603 where: short stacking energy: -73.980 Base-Backbone interact. energy: -0.507 local terms energy: -88.703267 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -17.993 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: 6 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -310.801009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.801009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.932196 (E_RNA) where: Base-Base interactions energy: -217.366 where: short stacking energy: -85.715 Base-Backbone interact. energy: -0.846 local terms energy: -92.720122 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -21.823 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: 5 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -286.892407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.892407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.232911 (E_RNA) where: Base-Base interactions energy: -206.178 where: short stacking energy: -79.315 Base-Backbone interact. energy: 0.554 local terms energy: -81.608950 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -19.480 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: 7 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -285.322375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.322375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.631859 (E_RNA) where: Base-Base interactions energy: -207.481 where: short stacking energy: -80.173 Base-Backbone interact. energy: -0.789 local terms energy: -77.361469 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -17.927 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -248.849435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.849435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.036072 (E_RNA) where: Base-Base interactions energy: -174.217 where: short stacking energy: -61.186 Base-Backbone interact. energy: -0.127 local terms energy: -74.692846 where: bonds (distance) C4'-P energy: -6.409 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -20.485 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: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -336.393846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.393846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.562396 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.582 local terms energy: -90.296963 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -24.470 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: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -336.447955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.447955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.479917 (E_RNA) where: Base-Base interactions energy: -240.783 where: short stacking energy: -101.172 Base-Backbone interact. energy: -0.316 local terms energy: -95.381475 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -25.103 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: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -308.738219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.738219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.769003 (E_RNA) where: Base-Base interactions energy: -221.717 where: short stacking energy: -92.839 Base-Backbone interact. energy: -0.195 local terms energy: -86.857718 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -21.832 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: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -310.794618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.794618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.846577 (E_RNA) where: Base-Base interactions energy: -228.041 where: short stacking energy: -89.544 Base-Backbone interact. energy: -0.239 local terms energy: -82.565939 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -23.221 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: 5 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -289.637040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.637040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.674904 (E_RNA) where: Base-Base interactions energy: -226.982 where: short stacking energy: -83.520 Base-Backbone interact. energy: -0.451 local terms energy: -62.242334 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -1.381 tors. eta vs tors. theta energy: -19.365 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: 6 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -303.759454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.759454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.072984 (E_RNA) where: Base-Base interactions energy: -213.903 where: short stacking energy: -82.172 Base-Backbone interact. energy: -0.636 local terms energy: -89.534534 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -21.840 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: 2 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -269.545709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.545709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.916354 (E_RNA) where: Base-Base interactions energy: -202.189 where: short stacking energy: -71.149 Base-Backbone interact. energy: -0.599 local terms energy: -67.127985 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -17.390 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: 238 Temperature: 1.350000 Total energy: -274.092191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.092191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.534111 (E_RNA) where: Base-Base interactions energy: -187.027 where: short stacking energy: -65.259 Base-Backbone interact. energy: 1.462 local terms energy: -88.968596 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -18.377 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: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -337.076863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.076863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.249679 (E_RNA) where: Base-Base interactions energy: -237.283 where: short stacking energy: -93.634 Base-Backbone interact. energy: 0.578 local terms energy: -100.544049 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -24.579 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: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -308.549730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.549730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.666227 (E_RNA) where: Base-Base interactions energy: -224.229 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.632 local terms energy: -83.806027 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -19.861 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: 239 Temperature: 1.028571 Total energy: -330.601753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.601753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.706449 (E_RNA) where: Base-Base interactions energy: -238.605 where: short stacking energy: -94.084 Base-Backbone interact. energy: -0.323 local terms energy: -91.778548 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -21.403 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: 239 Temperature: 1.092857 Total energy: -312.706024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.706024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.706024 (E_RNA) where: Base-Base interactions energy: -229.969 where: short stacking energy: -86.278 Base-Backbone interact. energy: 0.567 local terms energy: -83.303825 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -311.840293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.840293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.906986 (E_RNA) where: Base-Base interactions energy: -220.795 where: short stacking energy: -82.495 Base-Backbone interact. energy: -1.796 local terms energy: -89.315670 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -18.386 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: 239 Temperature: 1.221429 Total energy: -299.313095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.313095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.337780 (E_RNA) where: Base-Base interactions energy: -213.260 where: short stacking energy: -80.162 Base-Backbone interact. energy: -0.581 local terms energy: -85.496637 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -19.502 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: 239 Temperature: 1.285714 Total energy: -265.890425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.890425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.909369 (E_RNA) where: Base-Base interactions energy: -188.136 where: short stacking energy: -66.341 Base-Backbone interact. energy: -0.568 local terms energy: -77.206227 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -14.986 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -277.921094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.921094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.983258 (E_RNA) where: Base-Base interactions energy: -202.576 where: short stacking energy: -77.726 Base-Backbone interact. energy: -0.477 local terms energy: -74.930026 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -16.743 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -337.295092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.295092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.434777 (E_RNA) where: Base-Base interactions energy: -237.304 where: short stacking energy: -92.056 Base-Backbone interact. energy: -0.908 local terms energy: -99.222393 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -22.588 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: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -312.863815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.863815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.955928 (E_RNA) where: Base-Base interactions energy: -217.378 where: short stacking energy: -88.077 Base-Backbone interact. energy: 0.381 local terms energy: -95.958752 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -19.545 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: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -307.188096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.188096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.200406 (E_RNA) where: Base-Base interactions energy: -218.723 where: short stacking energy: -82.692 Base-Backbone interact. energy: -0.402 local terms energy: -88.075274 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -19.390 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -316.584236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.584236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.168720 (E_RNA) where: Base-Base interactions energy: -224.232 where: short stacking energy: -92.478 Base-Backbone interact. energy: -0.172 local terms energy: -92.764673 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -22.744 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -295.831560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.831560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.850619 (E_RNA) where: Base-Base interactions energy: -220.403 where: short stacking energy: -88.358 Base-Backbone interact. energy: -0.195 local terms energy: -75.251777 where: bonds (distance) C4'-P energy: -8.543 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -20.971 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: 5 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -290.985831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.985831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.354839 (E_RNA) where: Base-Base interactions energy: -208.573 where: short stacking energy: -81.382 Base-Backbone interact. energy: -0.937 local terms energy: -81.845269 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -9.163 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -21.407 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -283.519705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.519705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.809193 (E_RNA) where: Base-Base interactions energy: -206.402 where: short stacking energy: -72.731 Base-Backbone interact. energy: -0.120 local terms energy: -77.287733 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -15.835 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: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -272.980789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.980789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.037619 (E_RNA) where: Base-Base interactions energy: -202.866 where: short stacking energy: -82.768 Base-Backbone interact. energy: -0.434 local terms energy: -69.737743 where: bonds (distance) C4'-P energy: -9.328 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -18.787 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: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -330.030762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.030762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.190031 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -91.416 Base-Backbone interact. energy: -0.536 local terms energy: -95.108994 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -22.610 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: 1 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -310.379798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.379798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.421953 (E_RNA) where: Base-Base interactions energy: -227.978 where: short stacking energy: -90.326 Base-Backbone interact. energy: -1.438 local terms energy: -81.005431 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -21.537 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: 8 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -310.115186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.115186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.236368 (E_RNA) where: Base-Base interactions energy: -223.206 where: short stacking energy: -89.878 Base-Backbone interact. energy: -0.546 local terms energy: -86.484525 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -22.410 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: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -297.876990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.876990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.964450 (E_RNA) where: Base-Base interactions energy: -214.184 where: short stacking energy: -94.747 Base-Backbone interact. energy: -1.047 local terms energy: -82.732623 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -23.168 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -316.209876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.209876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.317275 (E_RNA) where: Base-Base interactions energy: -225.937 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.729 local terms energy: -89.651814 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -20.438 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -290.904767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.904767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.058589 (E_RNA) where: Base-Base interactions energy: -207.286 where: short stacking energy: -85.601 Base-Backbone interact. energy: 0.281 local terms energy: -84.053515 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -21.659 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: 2 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -284.296283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.296283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.410597 (E_RNA) where: Base-Base interactions energy: -207.467 where: short stacking energy: -78.408 Base-Backbone interact. energy: -0.681 local terms energy: -76.262647 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -19.820 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -255.788061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.788061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.948638 (E_RNA) where: Base-Base interactions energy: -190.117 where: short stacking energy: -67.404 Base-Backbone interact. energy: -0.299 local terms energy: -65.532665 where: bonds (distance) C4'-P energy: -7.711 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -9.597 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: 242 Temperature: 0.900000 Total energy: -315.779090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.779090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.783375 (E_RNA) where: Base-Base interactions energy: -220.913 where: short stacking energy: -88.973 Base-Backbone interact. energy: 1.993 local terms energy: -96.863081 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -20.964 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: 4 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -326.485929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.485929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.551747 (E_RNA) where: Base-Base interactions energy: -237.015 where: short stacking energy: -81.716 Base-Backbone interact. energy: -0.365 local terms energy: -89.171883 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -21.586 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: 6 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -326.101803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.101803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.143638 (E_RNA) where: Base-Base interactions energy: -227.111 where: short stacking energy: -93.398 Base-Backbone interact. energy: -1.075 local terms energy: -97.956926 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -22.738 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: 8 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -318.615494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.615494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.790163 (E_RNA) where: Base-Base interactions energy: -216.358 where: short stacking energy: -87.872 Base-Backbone interact. energy: 0.034 local terms energy: -102.465917 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -24.647 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -295.087260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.087260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.250392 (E_RNA) where: Base-Base interactions energy: -217.529 where: short stacking energy: -88.339 Base-Backbone interact. energy: 0.406 local terms energy: -78.127717 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -21.360 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -309.055587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.055587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.420604 (E_RNA) where: Base-Base interactions energy: -218.364 where: short stacking energy: -89.852 Base-Backbone interact. energy: -0.720 local terms energy: -90.336712 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -23.400 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: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -279.179563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.179563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.287499 (E_RNA) where: Base-Base interactions energy: -210.119 where: short stacking energy: -77.534 Base-Backbone interact. energy: -0.171 local terms energy: -68.997818 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -22.205 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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -285.384815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.384815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.521397 (E_RNA) where: Base-Base interactions energy: -210.354 where: short stacking energy: -78.446 Base-Backbone interact. energy: -0.528 local terms energy: -74.640275 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -20.726 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -314.038522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.038522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.122787 (E_RNA) where: Base-Base interactions energy: -227.538 where: short stacking energy: -83.480 Base-Backbone interact. energy: -0.955 local terms energy: -85.630113 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -17.242 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: 6 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -318.792782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.792782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.927859 (E_RNA) where: Base-Base interactions energy: -229.234 where: short stacking energy: -90.379 Base-Backbone interact. energy: -1.305 local terms energy: -88.388823 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -24.632 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: 4 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -322.270114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.270114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.320999 (E_RNA) where: Base-Base interactions energy: -235.931 where: short stacking energy: -84.883 Base-Backbone interact. energy: -0.031 local terms energy: -86.359398 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -21.153 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: 5 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -314.432690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.432690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.466695 (E_RNA) where: Base-Base interactions energy: -221.400 where: short stacking energy: -85.312 Base-Backbone interact. energy: -0.709 local terms energy: -92.358003 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -19.749 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: 8 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -303.159748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.159748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.389824 (E_RNA) where: Base-Base interactions energy: -212.694 where: short stacking energy: -73.884 Base-Backbone interact. energy: -0.523 local terms energy: -90.172442 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -19.949 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -284.264324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.264324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.357610 (E_RNA) where: Base-Base interactions energy: -209.659 where: short stacking energy: -74.500 Base-Backbone interact. energy: -0.323 local terms energy: -74.375215 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -17.014 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: 243 Temperature: 1.285714 Total energy: -288.106107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.106107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.143699 (E_RNA) where: Base-Base interactions energy: -209.732 where: short stacking energy: -77.611 Base-Backbone interact. energy: -0.634 local terms energy: -77.777679 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -20.267 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: 243 Temperature: 1.350000 Total energy: -265.744979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.744979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.782982 (E_RNA) where: Base-Base interactions energy: -196.410 where: short stacking energy: -64.133 Base-Backbone interact. energy: -0.394 local terms energy: -68.979340 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -15.796 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -314.911029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.911029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.996382 (E_RNA) where: Base-Base interactions energy: -220.169 where: short stacking energy: -79.197 Base-Backbone interact. energy: -1.875 local terms energy: -92.952255 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -18.311 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: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -317.623239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.623239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.625158 (E_RNA) where: Base-Base interactions energy: -234.243 where: short stacking energy: -89.678 Base-Backbone interact. energy: 0.114 local terms energy: -83.496125 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -20.365 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: 5 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -316.983964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.983964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.111034 (E_RNA) where: Base-Base interactions energy: -218.857 where: short stacking energy: -97.614 Base-Backbone interact. energy: -0.997 local terms energy: -97.256915 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -22.574 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: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -297.627337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.627337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.754198 (E_RNA) where: Base-Base interactions energy: -222.041 where: short stacking energy: -81.711 Base-Backbone interact. energy: -0.356 local terms energy: -75.356655 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -17.804 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: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -286.476215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.476215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.501257 (E_RNA) where: Base-Base interactions energy: -211.467 where: short stacking energy: -76.813 Base-Backbone interact. energy: -0.633 local terms energy: -74.400513 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -16.307 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: 8 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -308.101457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.101457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.149033 (E_RNA) where: Base-Base interactions energy: -226.827 where: short stacking energy: -88.543 Base-Backbone interact. energy: 1.272 local terms energy: -82.593257 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -22.428 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: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -285.228120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.228120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.269182 (E_RNA) where: Base-Base interactions energy: -205.566 where: short stacking energy: -77.986 Base-Backbone interact. energy: -0.363 local terms energy: -79.339960 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -21.528 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: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -270.750384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.750384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.885249 (E_RNA) where: Base-Base interactions energy: -201.034 where: short stacking energy: -76.078 Base-Backbone interact. energy: -0.741 local terms energy: -69.109835 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -15.633 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -326.828543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.828543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.880361 (E_RNA) where: Base-Base interactions energy: -232.050 where: short stacking energy: -93.142 Base-Backbone interact. energy: -0.328 local terms energy: -94.502015 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -22.790 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: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -314.472537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.472537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.480570 (E_RNA) where: Base-Base interactions energy: -230.122 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.577 local terms energy: -83.780696 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -17.582 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: 6 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -309.494641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.494641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.600219 (E_RNA) where: Base-Base interactions energy: -223.555 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.645 local terms energy: -85.400047 where: bonds (distance) C4'-P energy: -6.643 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -23.268 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: 245 Temperature: 1.092857 Total energy: -310.204647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.204647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.465905 (E_RNA) where: Base-Base interactions energy: -221.680 where: short stacking energy: -90.412 Base-Backbone interact. energy: 0.959 local terms energy: -89.744932 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -22.215 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -294.706672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.706672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.793270 (E_RNA) where: Base-Base interactions energy: -213.304 where: short stacking energy: -77.721 Base-Backbone interact. energy: -0.546 local terms energy: -80.942696 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -20.239 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: 3 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -274.200360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.200360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.331513 (E_RNA) where: Base-Base interactions energy: -188.058 where: short stacking energy: -71.311 Base-Backbone interact. energy: -0.019 local terms energy: -86.254837 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -15.629 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: 8 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -303.345200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.345200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.514514 (E_RNA) where: Base-Base interactions energy: -226.398 where: short stacking energy: -84.649 Base-Backbone interact. energy: -0.211 local terms energy: -76.905626 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -19.062 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: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -289.919359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.919359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.099633 (E_RNA) where: Base-Base interactions energy: -209.340 where: short stacking energy: -80.836 Base-Backbone interact. energy: -0.328 local terms energy: -80.431473 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -17.788 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: 246 Temperature: 0.900000 Total energy: -333.733376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.733376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.733376 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -98.825 Base-Backbone interact. energy: -0.155 local terms energy: -95.887204 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -310.953213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.953213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.029769 (E_RNA) where: Base-Base interactions energy: -220.456 where: short stacking energy: -84.825 Base-Backbone interact. energy: -2.080 local terms energy: -88.493869 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -22.600 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: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -321.717228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.717228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.792350 (E_RNA) where: Base-Base interactions energy: -230.829 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.331 local terms energy: -90.632219 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -25.810 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: 6 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -311.185244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.185244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.223314 (E_RNA) where: Base-Base interactions energy: -231.664 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.545 local terms energy: -79.015188 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -16.789 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: 3 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -297.966751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.966751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.028544 (E_RNA) where: Base-Base interactions energy: -207.611 where: short stacking energy: -80.484 Base-Backbone interact. energy: -0.391 local terms energy: -90.026951 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -20.508 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: 246 Temperature: 1.221429 Total energy: -297.462304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.462304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.480231 (E_RNA) where: Base-Base interactions energy: -227.222 where: short stacking energy: -80.575 Base-Backbone interact. energy: 1.055 local terms energy: -71.313493 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -16.357 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: 8 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -308.883777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.883777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.932041 (E_RNA) where: Base-Base interactions energy: -228.661 where: short stacking energy: -91.751 Base-Backbone interact. energy: -0.447 local terms energy: -79.824655 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -23.011 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: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -262.644523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.644523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.926238 (E_RNA) where: Base-Base interactions energy: -190.650 where: short stacking energy: -72.931 Base-Backbone interact. energy: -0.174 local terms energy: -72.102240 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -14.831 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: 247 Temperature: 0.900000 Total energy: -338.775287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.775287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.809391 (E_RNA) where: Base-Base interactions energy: -239.221 where: short stacking energy: -96.659 Base-Backbone interact. energy: -0.428 local terms energy: -99.160350 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -24.144 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: 4 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -335.339557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.339557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.500770 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.197 local terms energy: -84.581376 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -22.501 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: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -315.691140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.691140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.761891 (E_RNA) where: Base-Base interactions energy: -215.192 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.690 local terms energy: -99.879856 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -24.333 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: 6 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -308.516426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.516426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.609819 (E_RNA) where: Base-Base interactions energy: -220.499 where: short stacking energy: -86.690 Base-Backbone interact. energy: 0.078 local terms energy: -88.189202 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -22.771 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: 3 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -288.996015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.996015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.007066 (E_RNA) where: Base-Base interactions energy: -201.709 where: short stacking energy: -71.736 Base-Backbone interact. energy: -0.763 local terms energy: -86.535005 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -16.780 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: 7 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -287.676400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.676400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.823831 (E_RNA) where: Base-Base interactions energy: -210.424 where: short stacking energy: -74.713 Base-Backbone interact. energy: 1.441 local terms energy: -78.841130 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -17.977 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: 8 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -297.501956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.501956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.611718 (E_RNA) where: Base-Base interactions energy: -213.343 where: short stacking energy: -80.164 Base-Backbone interact. energy: 0.524 local terms energy: -84.791812 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -20.998 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -270.835780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.835780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.926914 (E_RNA) where: Base-Base interactions energy: -191.273 where: short stacking energy: -74.969 Base-Backbone interact. energy: -1.180 local terms energy: -78.474456 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -18.464 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -338.610976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.610976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.676221 (E_RNA) where: Base-Base interactions energy: -242.962 where: short stacking energy: -98.235 Base-Backbone interact. energy: -0.533 local terms energy: -95.181228 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -24.319 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: 4 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -333.088610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.088610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.146626 (E_RNA) where: Base-Base interactions energy: -233.310 where: short stacking energy: -91.018 Base-Backbone interact. energy: -0.346 local terms energy: -99.489900 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -23.519 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: 6 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -315.310572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.310572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.394169 (E_RNA) where: Base-Base interactions energy: -226.980 where: short stacking energy: -93.150 Base-Backbone interact. energy: -0.924 local terms energy: -87.490487 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -22.628 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: 5 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -305.403949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.403949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.548523 (E_RNA) where: Base-Base interactions energy: -220.081 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.327 local terms energy: -85.140695 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -23.128 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: 7 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -301.277948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.277948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.410878 (E_RNA) where: Base-Base interactions energy: -213.138 where: short stacking energy: -76.967 Base-Backbone interact. energy: -0.768 local terms energy: -87.503970 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -21.817 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: 3 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -290.873498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.873498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.151075 (E_RNA) where: Base-Base interactions energy: -198.249 where: short stacking energy: -81.721 Base-Backbone interact. energy: 0.266 local terms energy: -93.167846 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -19.499 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: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -294.351479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.351479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.434858 (E_RNA) where: Base-Base interactions energy: -218.027 where: short stacking energy: -80.702 Base-Backbone interact. energy: -0.012 local terms energy: -76.396668 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -20.748 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: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -271.367165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.367165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.581340 (E_RNA) where: Base-Base interactions energy: -196.707 where: short stacking energy: -74.521 Base-Backbone interact. energy: -0.378 local terms energy: -74.496911 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -17.049 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -325.731134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.731134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.898064 (E_RNA) where: Base-Base interactions energy: -235.813 where: short stacking energy: -85.808 Base-Backbone interact. energy: -0.257 local terms energy: -89.828647 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -19.044 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: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -323.417932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.417932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.651189 (E_RNA) where: Base-Base interactions energy: -231.349 where: short stacking energy: -90.421 Base-Backbone interact. energy: -0.454 local terms energy: -91.848228 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -23.785 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: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -325.076317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.076317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.102075 (E_RNA) where: Base-Base interactions energy: -230.106 where: short stacking energy: -85.759 Base-Backbone interact. energy: -0.519 local terms energy: -94.476653 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -21.711 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: 5 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -314.557387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.557387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.557387 (E_RNA) where: Base-Base interactions energy: -224.368 where: short stacking energy: -90.175 Base-Backbone interact. energy: -1.468 local terms energy: -88.721572 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -300.448973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.448973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.629168 (E_RNA) where: Base-Base interactions energy: -207.368 where: short stacking energy: -81.600 Base-Backbone interact. energy: 0.371 local terms energy: -93.632217 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -22.326 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: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -310.318807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.318807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.703125 (E_RNA) where: Base-Base interactions energy: -216.090 where: short stacking energy: -89.054 Base-Backbone interact. energy: -0.354 local terms energy: -94.258739 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -23.758 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -283.806033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.806033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.895601 (E_RNA) where: Base-Base interactions energy: -206.441 where: short stacking energy: -76.708 Base-Backbone interact. energy: -1.527 local terms energy: -75.927446 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -23.758 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: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -293.302824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.302824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.555778 (E_RNA) where: Base-Base interactions energy: -212.882 where: short stacking energy: -84.257 Base-Backbone interact. energy: 3.675 local terms energy: -84.348027 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -21.421 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: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -334.352087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.352087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.352087 (E_RNA) where: Base-Base interactions energy: -237.709 where: short stacking energy: -97.593 Base-Backbone interact. energy: -0.136 local terms energy: -96.507053 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -313.342921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.342921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.413020 (E_RNA) where: Base-Base interactions energy: -226.602 where: short stacking energy: -87.562 Base-Backbone interact. energy: -1.409 local terms energy: -85.402195 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -17.915 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: 250 Temperature: 1.028571 Total energy: -335.297190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.297190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.631943 (E_RNA) where: Base-Base interactions energy: -238.455 where: short stacking energy: -97.213 Base-Backbone interact. energy: -0.477 local terms energy: -96.699982 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -24.399 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -309.543934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.543934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.584566 (E_RNA) where: Base-Base interactions energy: -224.061 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.816 local terms energy: -84.707168 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -22.426 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: 8 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -306.658567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.658567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.684387 (E_RNA) where: Base-Base interactions energy: -224.929 where: short stacking energy: -80.948 Base-Backbone interact. energy: -0.512 local terms energy: -81.243399 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -22.067 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: 7 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -291.305194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.305194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.414468 (E_RNA) where: Base-Base interactions energy: -214.498 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.354 local terms energy: -76.562285 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.748 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: 3 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -289.989242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.989242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.395329 (E_RNA) where: Base-Base interactions energy: -209.280 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.800 local terms energy: -80.315565 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -23.116 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: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -280.285214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.285214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.519815 (E_RNA) where: Base-Base interactions energy: -207.777 where: short stacking energy: -76.821 Base-Backbone interact. energy: -0.176 local terms energy: -72.566417 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -17.619 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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -323.635979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.635979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.653628 (E_RNA) where: Base-Base interactions energy: -230.366 where: short stacking energy: -85.741 Base-Backbone interact. energy: -1.670 local terms energy: -91.618333 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -27.102 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: 4 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -335.763859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.763859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.794133 (E_RNA) where: Base-Base interactions energy: -237.610 where: short stacking energy: -92.112 Base-Backbone interact. energy: -1.039 local terms energy: -97.144907 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -23.422 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: 1 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -305.651853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.651853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.949578 (E_RNA) where: Base-Base interactions energy: -209.179 where: short stacking energy: -79.864 Base-Backbone interact. energy: -0.872 local terms energy: -95.898203 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -20.115 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: 8 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -320.607027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.607027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.829943 (E_RNA) where: Base-Base interactions energy: -230.002 where: short stacking energy: -89.102 Base-Backbone interact. energy: -0.064 local terms energy: -90.763111 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -21.685 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -299.861965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.861965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.992302 (E_RNA) where: Base-Base interactions energy: -218.271 where: short stacking energy: -89.033 Base-Backbone interact. energy: -0.121 local terms energy: -81.600056 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -23.146 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -300.254753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.254753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.293863 (E_RNA) where: Base-Base interactions energy: -214.953 where: short stacking energy: -80.601 Base-Backbone interact. energy: -0.091 local terms energy: -85.249884 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -20.495 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: 7 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -287.227611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.227611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.731973 (E_RNA) where: Base-Base interactions energy: -214.666 where: short stacking energy: -89.552 Base-Backbone interact. energy: -0.239 local terms energy: -72.826924 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -21.270 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -286.379683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.379683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.436922 (E_RNA) where: Base-Base interactions energy: -222.016 where: short stacking energy: -86.672 Base-Backbone interact. energy: 0.685 local terms energy: -65.106630 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -14.879 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -328.497849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.497849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.550524 (E_RNA) where: Base-Base interactions energy: -225.052 where: short stacking energy: -93.025 Base-Backbone interact. energy: -0.593 local terms energy: -102.905818 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -26.270 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: 252 Temperature: 0.964286 Total energy: -327.919065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.919065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.125837 (E_RNA) where: Base-Base interactions energy: -245.584 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.347 local terms energy: -82.195268 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -19.881 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: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -306.805308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.805308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.031511 (E_RNA) where: Base-Base interactions energy: -223.524 where: short stacking energy: -84.077 Base-Backbone interact. energy: -0.970 local terms energy: -82.538050 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -21.401 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -312.640627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.640627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.768130 (E_RNA) where: Base-Base interactions energy: -222.478 where: short stacking energy: -85.522 Base-Backbone interact. energy: 0.101 local terms energy: -90.391509 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -20.836 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -300.726178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.726178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.785121 (E_RNA) where: Base-Base interactions energy: -209.684 where: short stacking energy: -87.022 Base-Backbone interact. energy: -0.075 local terms energy: -91.026957 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -23.477 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: 5 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -293.602379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.602379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.162271 (E_RNA) where: Base-Base interactions energy: -217.140 where: short stacking energy: -84.125 Base-Backbone interact. energy: 0.759 local terms energy: -77.781535 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -23.859 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: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -285.129624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.129624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.248972 (E_RNA) where: Base-Base interactions energy: -210.016 where: short stacking energy: -81.774 Base-Backbone interact. energy: 1.121 local terms energy: -76.354123 where: bonds (distance) C4'-P energy: -1.116 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -20.782 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: 252 Temperature: 1.350000 Total energy: -294.492531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.492531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.068683 (E_RNA) where: Base-Base interactions energy: -206.286 where: short stacking energy: -86.400 Base-Backbone interact. energy: -0.696 local terms energy: -88.086736 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -325.527663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.527663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.585224 (E_RNA) where: Base-Base interactions energy: -233.107 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.795 local terms energy: -91.683502 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -23.960 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: 4 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -329.190639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.190639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.245425 (E_RNA) where: Base-Base interactions energy: -232.161 where: short stacking energy: -93.009 Base-Backbone interact. energy: -0.509 local terms energy: -96.575850 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -20.932 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: 1 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -313.070980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.070980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.181593 (E_RNA) where: Base-Base interactions energy: -221.784 where: short stacking energy: -79.905 Base-Backbone interact. energy: -0.692 local terms energy: -90.705728 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -19.236 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -303.064506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.064506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.365208 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -85.916 Base-Backbone interact. energy: -1.677 local terms energy: -89.208897 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -17.112 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: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -314.807736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.807736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.037186 (E_RNA) where: Base-Base interactions energy: -223.627 where: short stacking energy: -81.231 Base-Backbone interact. energy: 1.296 local terms energy: -92.706494 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -19.994 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: 5 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -291.031369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.031369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.079507 (E_RNA) where: Base-Base interactions energy: -217.213 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.597 local terms energy: -73.269824 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -22.658 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -289.708549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.708549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.881055 (E_RNA) where: Base-Base interactions energy: -217.336 where: short stacking energy: -80.969 Base-Backbone interact. energy: 0.487 local terms energy: -73.032421 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -2.457 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -20.918 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -298.055045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.055045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.537536 (E_RNA) where: Base-Base interactions energy: -206.803 where: short stacking energy: -80.474 Base-Backbone interact. energy: -0.926 local terms energy: -90.808205 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -17.564 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -340.860837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.860837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.952700 (E_RNA) where: Base-Base interactions energy: -246.222 where: short stacking energy: -92.656 Base-Backbone interact. energy: 0.248 local terms energy: -94.978103 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -23.500 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -323.990373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.990373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.248500 (E_RNA) where: Base-Base interactions energy: -220.276 where: short stacking energy: -88.889 Base-Backbone interact. energy: -1.411 local terms energy: -102.561207 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -21.056 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: 1 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -314.716203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.716203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.890640 (E_RNA) where: Base-Base interactions energy: -228.516 where: short stacking energy: -95.841 Base-Backbone interact. energy: 0.814 local terms energy: -87.188069 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -23.601 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: 3 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -301.883810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.883810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.123777 (E_RNA) where: Base-Base interactions energy: -215.453 where: short stacking energy: -86.129 Base-Backbone interact. energy: -0.683 local terms energy: -85.987406 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -19.761 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: 254 Temperature: 1.157143 Total energy: -303.169101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.169101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.702665 (E_RNA) where: Base-Base interactions energy: -218.031 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.716 local terms energy: -84.955568 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -27.437 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -321.651514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.651514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.684031 (E_RNA) where: Base-Base interactions energy: -230.544 where: short stacking energy: -90.858 Base-Backbone interact. energy: -0.470 local terms energy: -90.670177 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -25.112 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: 7 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -279.192175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.192175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.409786 (E_RNA) where: Base-Base interactions energy: -199.638 where: short stacking energy: -75.116 Base-Backbone interact. energy: -0.147 local terms energy: -79.624661 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -18.786 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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -268.622650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.622650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.728838 (E_RNA) where: Base-Base interactions energy: -193.049 where: short stacking energy: -70.185 Base-Backbone interact. energy: -1.058 local terms energy: -74.621655 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -18.119 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -340.397697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.397697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.421762 (E_RNA) where: Base-Base interactions energy: -244.241 where: short stacking energy: -99.117 Base-Backbone interact. energy: -0.718 local terms energy: -95.462371 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -22.186 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: 6 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -322.827988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.827988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.299784 (E_RNA) where: Base-Base interactions energy: -227.758 where: short stacking energy: -84.349 Base-Backbone interact. energy: -1.023 local terms energy: -94.518648 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -23.903 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: 1 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -330.937101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.232990 (E_RNA) where: Base-Base interactions energy: -233.767 where: short stacking energy: -91.015 Base-Backbone interact. energy: -0.537 local terms energy: -96.928637 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -25.234 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: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -320.654554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.654554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.373806 (E_RNA) where: Base-Base interactions energy: -222.825 where: short stacking energy: -92.583 Base-Backbone interact. energy: -1.547 local terms energy: -97.001874 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -313.941262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.941262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.977808 (E_RNA) where: Base-Base interactions energy: -224.718 where: short stacking energy: -84.915 Base-Backbone interact. energy: -1.015 local terms energy: -88.244854 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -22.398 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: 8 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -317.010417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.010417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.044308 (E_RNA) where: Base-Base interactions energy: -227.400 where: short stacking energy: -89.725 Base-Backbone interact. energy: -0.158 local terms energy: -89.485898 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -20.716 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -285.450331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.450331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.549861 (E_RNA) where: Base-Base interactions energy: -198.472 where: short stacking energy: -72.694 Base-Backbone interact. energy: -0.450 local terms energy: -86.627774 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -16.855 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: 255 Temperature: 1.350000 Total energy: -258.431312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.431312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.478968 (E_RNA) where: Base-Base interactions energy: -192.875 where: short stacking energy: -69.601 Base-Backbone interact. energy: 1.241 local terms energy: -66.844632 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -14.615 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -338.140990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.140990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.284825 (E_RNA) where: Base-Base interactions energy: -245.136 where: short stacking energy: -96.341 Base-Backbone interact. energy: -0.556 local terms energy: -92.592792 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -24.536 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: 6 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -321.034509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.034509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.155032 (E_RNA) where: Base-Base interactions energy: -227.967 where: short stacking energy: -85.639 Base-Backbone interact. energy: 2.838 local terms energy: -96.026179 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -23.037 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: 5 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -329.767023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.767023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.904498 (E_RNA) where: Base-Base interactions energy: -239.457 where: short stacking energy: -93.830 Base-Backbone interact. energy: -1.357 local terms energy: -89.090807 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -23.121 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: 1 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -318.743620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.743620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.743620 (E_RNA) where: Base-Base interactions energy: -230.058 where: short stacking energy: -90.802 Base-Backbone interact. energy: -0.821 local terms energy: -87.864749 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -305.443125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.443125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.786838 (E_RNA) where: Base-Base interactions energy: -212.387 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.460 local terms energy: -92.940364 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -21.465 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: 3 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -300.794037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.794037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.088481 (E_RNA) where: Base-Base interactions energy: -218.403 where: short stacking energy: -81.828 Base-Backbone interact. energy: 0.219 local terms energy: -82.904453 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -18.173 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: 7 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -305.680205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.680205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.985053 (E_RNA) where: Base-Base interactions energy: -224.701 where: short stacking energy: -89.020 Base-Backbone interact. energy: -0.392 local terms energy: -80.892016 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -24.641 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: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -271.040167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.040167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.400311 (E_RNA) where: Base-Base interactions energy: -200.013 where: short stacking energy: -72.084 Base-Backbone interact. energy: 1.905 local terms energy: -73.291911 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -10.015 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -16.492 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -339.774056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.774056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.805767 (E_RNA) where: Base-Base interactions energy: -237.641 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.253 local terms energy: -101.911109 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -24.188 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: 5 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -341.935758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.935758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.946220 (E_RNA) where: Base-Base interactions energy: -244.539 where: short stacking energy: -90.704 Base-Backbone interact. energy: -0.539 local terms energy: -96.868189 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -23.161 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: 6 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -312.908382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.908382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.065213 (E_RNA) where: Base-Base interactions energy: -220.951 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.619 local terms energy: -91.494846 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -23.361 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: 1 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -328.785942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.785942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.815401 (E_RNA) where: Base-Base interactions energy: -233.414 where: short stacking energy: -95.419 Base-Backbone interact. energy: 2.509 local terms energy: -97.910390 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -24.108 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: 8 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -301.233334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.233334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.392340 (E_RNA) where: Base-Base interactions energy: -220.789 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.552 local terms energy: -80.051795 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -21.832 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -317.929755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.929755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.293243 (E_RNA) where: Base-Base interactions energy: -217.882 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.360 local terms energy: -100.050999 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -24.786 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -287.105853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.105853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.199988 (E_RNA) where: Base-Base interactions energy: -203.340 where: short stacking energy: -77.248 Base-Backbone interact. energy: 2.038 local terms energy: -85.897872 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -22.347 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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -264.830181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.830181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.297810 (E_RNA) where: Base-Base interactions energy: -195.893 where: short stacking energy: -78.898 Base-Backbone interact. energy: -0.332 local terms energy: -69.073407 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -13.775 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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -346.735293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.735293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.760123 (E_RNA) where: Base-Base interactions energy: -252.654 where: short stacking energy: -105.292 Base-Backbone interact. energy: -0.913 local terms energy: -93.193145 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -24.848 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: 5 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -321.472597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.472597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.553725 (E_RNA) where: Base-Base interactions energy: -227.821 where: short stacking energy: -94.241 Base-Backbone interact. energy: -1.087 local terms energy: -92.645057 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -24.033 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: 1 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -328.604122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.604122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.693617 (E_RNA) where: Base-Base interactions energy: -235.035 where: short stacking energy: -97.608 Base-Backbone interact. energy: -0.384 local terms energy: -93.273887 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -28.294 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: 6 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -314.443510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.443510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.450357 (E_RNA) where: Base-Base interactions energy: -234.330 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.422 local terms energy: -79.698966 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -23.038 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: 258 Temperature: 1.157143 Total energy: -309.292804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.292804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.499226 (E_RNA) where: Base-Base interactions energy: -228.180 where: short stacking energy: -86.392 Base-Backbone interact. energy: 0.840 local terms energy: -82.158709 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -19.376 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: 7 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -271.999265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.999265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.046235 (E_RNA) where: Base-Base interactions energy: -196.016 where: short stacking energy: -77.792 Base-Backbone interact. energy: -0.845 local terms energy: -75.185864 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -19.223 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: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -268.787690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.787690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.880885 (E_RNA) where: Base-Base interactions energy: -194.683 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.412 local terms energy: -73.786088 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -12.439 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -276.257629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.257629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.810691 (E_RNA) where: Base-Base interactions energy: -200.907 where: short stacking energy: -71.565 Base-Backbone interact. energy: -1.283 local terms energy: -74.620644 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -19.367 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: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -335.364946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.364946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.541911 (E_RNA) where: Base-Base interactions energy: -234.132 where: short stacking energy: -94.363 Base-Backbone interact. energy: -0.678 local terms energy: -100.732188 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -26.289 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: 1 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -326.478437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.478437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.579505 (E_RNA) where: Base-Base interactions energy: -234.065 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.548 local terms energy: -91.966648 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -25.368 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -337.301951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.301951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.448575 (E_RNA) where: Base-Base interactions energy: -240.187 where: short stacking energy: -98.691 Base-Backbone interact. energy: -1.214 local terms energy: -96.048368 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -27.236 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: 6 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -312.720668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.720668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.945604 (E_RNA) where: Base-Base interactions energy: -224.205 where: short stacking energy: -89.899 Base-Backbone interact. energy: -0.522 local terms energy: -88.217928 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -24.425 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: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -302.568701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.568701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.754848 (E_RNA) where: Base-Base interactions energy: -213.999 where: short stacking energy: -81.940 Base-Backbone interact. energy: -0.360 local terms energy: -88.395993 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -21.301 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: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -290.245888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.245888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.439336 (E_RNA) where: Base-Base interactions energy: -216.179 where: short stacking energy: -85.426 Base-Backbone interact. energy: 3.347 local terms energy: -77.607469 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -22.638 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: 2 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -260.404350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.404350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.811650 (E_RNA) where: Base-Base interactions energy: -176.369 where: short stacking energy: -67.832 Base-Backbone interact. energy: 0.216 local terms energy: -84.659356 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -16.711 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: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -288.546269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.546269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.811934 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -82.201 Base-Backbone interact. energy: -0.535 local terms energy: -84.033362 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 1.266 (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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -338.913330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.913330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.063636 (E_RNA) where: Base-Base interactions energy: -237.167 where: short stacking energy: -92.727 Base-Backbone interact. energy: -0.732 local terms energy: -101.164401 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -25.629 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: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -321.413839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.413839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.435591 (E_RNA) where: Base-Base interactions energy: -225.633 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.666 local terms energy: -95.135916 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -24.866 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: 5 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -326.748527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.748527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.774902 (E_RNA) where: Base-Base interactions energy: -232.906 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.779 local terms energy: -93.089611 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -24.862 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: 6 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -286.322649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.322649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.389572 (E_RNA) where: Base-Base interactions energy: -199.808 where: short stacking energy: -81.827 Base-Backbone interact. energy: -0.316 local terms energy: -86.265140 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -23.495 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: 8 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -312.097649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.097649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.199913 (E_RNA) where: Base-Base interactions energy: -217.830 where: short stacking energy: -91.237 Base-Backbone interact. energy: -0.284 local terms energy: -94.085584 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -17.180 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: 7 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -288.619022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.619022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.673533 (E_RNA) where: Base-Base interactions energy: -205.480 where: short stacking energy: -78.497 Base-Backbone interact. energy: -1.901 local terms energy: -81.292940 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -21.118 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: 3 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -290.519964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.519964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.108934 (E_RNA) where: Base-Base interactions energy: -203.966 where: short stacking energy: -81.007 Base-Backbone interact. energy: -0.489 local terms energy: -86.654080 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -22.839 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: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -259.767406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.767406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.933756 (E_RNA) where: Base-Base interactions energy: -197.036 where: short stacking energy: -68.867 Base-Backbone interact. energy: -1.027 local terms energy: -61.870052 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -10.596 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -12.750 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: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -335.762800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.762800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.862168 (E_RNA) where: Base-Base interactions energy: -238.718 where: short stacking energy: -96.566 Base-Backbone interact. energy: -0.462 local terms energy: -96.682853 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -24.211 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: 1 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -330.258873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.258873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.332136 (E_RNA) where: Base-Base interactions energy: -229.561 where: short stacking energy: -89.397 Base-Backbone interact. energy: -0.372 local terms energy: -100.399106 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -24.074 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: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -313.959956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.115998 (E_RNA) where: Base-Base interactions energy: -224.130 where: short stacking energy: -85.640 Base-Backbone interact. energy: -0.569 local terms energy: -89.417098 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -19.841 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -303.703839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.703839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.791786 (E_RNA) where: Base-Base interactions energy: -216.318 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.573 local terms energy: -86.900687 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -13.872 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: 6 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -293.180601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.180601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.527394 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.379 local terms energy: -76.263353 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -15.648 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -282.943947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.943947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.092367 (E_RNA) where: Base-Base interactions energy: -212.795 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.744 local terms energy: -69.553833 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -16.095 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: 3 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -282.070817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.070817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.288072 (E_RNA) where: Base-Base interactions energy: -200.328 where: short stacking energy: -69.845 Base-Backbone interact. energy: 4.318 local terms energy: -86.278266 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -15.342 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: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -246.028021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.028021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.332360 (E_RNA) where: Base-Base interactions energy: -175.570 where: short stacking energy: -59.720 Base-Backbone interact. energy: -0.463 local terms energy: -70.299142 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -11.363 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -340.253948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.253948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.498432 (E_RNA) where: Base-Base interactions energy: -242.169 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.271 local terms energy: -98.058774 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -23.035 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: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -336.259994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.259994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.473129 (E_RNA) where: Base-Base interactions energy: -239.863 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.478 local terms energy: -96.132097 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -26.257 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: 8 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -291.123251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.123251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.289664 (E_RNA) where: Base-Base interactions energy: -208.946 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.881 local terms energy: -81.462960 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -14.142 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: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -311.818567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.818567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.901994 (E_RNA) where: Base-Base interactions energy: -225.262 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.552 local terms energy: -86.088502 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -21.794 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: 7 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -285.843097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.843097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.321435 (E_RNA) where: Base-Base interactions energy: -192.504 where: short stacking energy: -71.622 Base-Backbone interact. energy: -0.376 local terms energy: -93.441856 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -19.575 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: 6 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -291.583826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.583826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.688717 (E_RNA) where: Base-Base interactions energy: -208.952 where: short stacking energy: -72.982 Base-Backbone interact. energy: -0.152 local terms energy: -82.585009 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -20.607 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: 3 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -293.961643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.961643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.003675 (E_RNA) where: Base-Base interactions energy: -212.800 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.874 local terms energy: -80.329412 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -10.568 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -21.907 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: 262 Temperature: 1.350000 Total energy: -265.749548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.749548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.304574 (E_RNA) where: Base-Base interactions energy: -186.094 where: short stacking energy: -67.647 Base-Backbone interact. energy: -0.383 local terms energy: -79.828082 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -335.168918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.168918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.168918 (E_RNA) where: Base-Base interactions energy: -235.506 where: short stacking energy: -91.247 Base-Backbone interact. energy: -0.490 local terms energy: -99.173587 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -326.129954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.129954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.151182 (E_RNA) where: Base-Base interactions energy: -230.239 where: short stacking energy: -89.995 Base-Backbone interact. energy: -0.561 local terms energy: -95.350778 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -24.940 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: 8 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -289.157939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.157939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.170832 (E_RNA) where: Base-Base interactions energy: -208.524 where: short stacking energy: -78.821 Base-Backbone interact. energy: -0.962 local terms energy: -79.684271 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -18.559 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: 7 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -294.013117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.013117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.048294 (E_RNA) where: Base-Base interactions energy: -211.408 where: short stacking energy: -76.748 Base-Backbone interact. energy: -2.110 local terms energy: -80.530229 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -20.838 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: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -315.903211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.903211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.987984 (E_RNA) where: Base-Base interactions energy: -227.018 where: short stacking energy: -90.375 Base-Backbone interact. energy: -1.416 local terms energy: -87.553671 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -23.749 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: 6 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -292.621780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.621780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.880517 (E_RNA) where: Base-Base interactions energy: -207.865 where: short stacking energy: -78.873 Base-Backbone interact. energy: -0.309 local terms energy: -84.706838 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -18.864 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -296.080273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.080273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.275261 (E_RNA) where: Base-Base interactions energy: -216.875 where: short stacking energy: -78.285 Base-Backbone interact. energy: -0.378 local terms energy: -79.022678 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -20.919 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: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -269.412422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.412422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.451029 (E_RNA) where: Base-Base interactions energy: -188.310 where: short stacking energy: -72.348 Base-Backbone interact. energy: -0.441 local terms energy: -80.700193 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -17.216 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -347.719591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.719591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.988129 (E_RNA) where: Base-Base interactions energy: -242.358 where: short stacking energy: -94.667 Base-Backbone interact. energy: -0.362 local terms energy: -105.267420 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -23.375 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: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -314.152470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.152470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.389054 (E_RNA) where: Base-Base interactions energy: -220.155 where: short stacking energy: -82.090 Base-Backbone interact. energy: 0.704 local terms energy: -94.937593 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -23.010 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: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -327.283896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.283896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.315257 (E_RNA) where: Base-Base interactions energy: -240.713 where: short stacking energy: -94.316 Base-Backbone interact. energy: -0.450 local terms energy: -86.152157 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -22.052 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -305.694328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.694328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.717517 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -93.149 Base-Backbone interact. energy: -1.034 local terms energy: -88.236493 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: -26.941 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: 6 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -298.730120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.730120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.137437 (E_RNA) where: Base-Base interactions energy: -208.530 where: short stacking energy: -83.993 Base-Backbone interact. energy: -1.237 local terms energy: -89.370376 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -22.631 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -315.781287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.781287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.876920 (E_RNA) where: Base-Base interactions energy: -224.906 where: short stacking energy: -83.568 Base-Backbone interact. energy: -0.625 local terms energy: -90.345089 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -24.718 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: 3 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -257.618176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.618176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.810261 (E_RNA) where: Base-Base interactions energy: -182.173 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.315 local terms energy: -75.322313 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -16.998 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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -239.444204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.444204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.518303 (E_RNA) where: Base-Base interactions energy: -170.948 where: short stacking energy: -56.590 Base-Backbone interact. energy: 0.051 local terms energy: -68.621156 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -10.998 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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -338.713082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.713082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.742535 (E_RNA) where: Base-Base interactions energy: -250.792 where: short stacking energy: -98.798 Base-Backbone interact. energy: -0.792 local terms energy: -87.157673 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -20.138 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: 7 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -326.903297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.903297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.903297 (E_RNA) where: Base-Base interactions energy: -230.642 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.620 local terms energy: -95.640999 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -315.790878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.790878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.919002 (E_RNA) where: Base-Base interactions energy: -220.605 where: short stacking energy: -82.297 Base-Backbone interact. energy: -0.516 local terms energy: -94.797623 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -21.889 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: 6 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -313.603923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.603923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.612988 (E_RNA) where: Base-Base interactions energy: -222.045 where: short stacking energy: -88.414 Base-Backbone interact. energy: -0.399 local terms energy: -91.169614 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -20.385 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: 8 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -298.099986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.099986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.391623 (E_RNA) where: Base-Base interactions energy: -211.230 where: short stacking energy: -77.386 Base-Backbone interact. energy: -0.152 local terms energy: -87.009728 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -19.474 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: 5 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -311.536997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.536997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.556127 (E_RNA) where: Base-Base interactions energy: -230.110 where: short stacking energy: -86.286 Base-Backbone interact. energy: -0.334 local terms energy: -81.112475 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -19.784 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: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -271.199404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.199404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.378902 (E_RNA) where: Base-Base interactions energy: -201.529 where: short stacking energy: -77.213 Base-Backbone interact. energy: 1.664 local terms energy: -71.513767 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -16.152 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -262.298542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.298542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.832230 (E_RNA) where: Base-Base interactions energy: -179.187 where: short stacking energy: -71.902 Base-Backbone interact. energy: 0.394 local terms energy: -84.039614 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -14.311 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -332.498732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.498732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.625286 (E_RNA) where: Base-Base interactions energy: -233.752 where: short stacking energy: -91.885 Base-Backbone interact. energy: 1.977 local terms energy: -100.849555 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -24.759 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: 4 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -327.984550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.984550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.068185 (E_RNA) where: Base-Base interactions energy: -238.459 where: short stacking energy: -85.523 Base-Backbone interact. energy: 0.260 local terms energy: -89.868921 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -20.932 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: 1 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -318.970060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.970060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.987305 (E_RNA) where: Base-Base interactions energy: -233.544 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.449 local terms energy: -84.994488 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -23.028 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: 6 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -298.668022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.668022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.827136 (E_RNA) where: Base-Base interactions energy: -207.028 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.851 local terms energy: -90.948063 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -25.724 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -294.210078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.210078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.331235 (E_RNA) where: Base-Base interactions energy: -211.785 where: short stacking energy: -75.975 Base-Backbone interact. energy: -0.281 local terms energy: -82.264850 where: bonds (distance) C4'-P energy: -6.075 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -22.379 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: 8 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -284.623521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.623521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.677421 (E_RNA) where: Base-Base interactions energy: -214.130 where: short stacking energy: -91.718 Base-Backbone interact. energy: 1.633 local terms energy: -72.180866 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -21.965 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: 3 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -263.719651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.719651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.061749 (E_RNA) where: Base-Base interactions energy: -188.322 where: short stacking energy: -79.425 Base-Backbone interact. energy: 3.991 local terms energy: -82.730231 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 3.342 (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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -272.636595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.636595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.701228 (E_RNA) where: Base-Base interactions energy: -203.978 where: short stacking energy: -77.961 Base-Backbone interact. energy: 1.653 local terms energy: -70.375829 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -13.892 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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -339.556940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.556940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.632483 (E_RNA) where: Base-Base interactions energy: -240.381 where: short stacking energy: -95.069 Base-Backbone interact. energy: -0.558 local terms energy: -98.693153 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -22.315 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: 4 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -334.368625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.368625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.455171 (E_RNA) where: Base-Base interactions energy: -243.530 where: short stacking energy: -87.810 Base-Backbone interact. energy: -0.765 local terms energy: -90.160487 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -24.396 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: 1 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -328.740692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.740692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.020222 (E_RNA) where: Base-Base interactions energy: -235.435 where: short stacking energy: -90.566 Base-Backbone interact. energy: -0.805 local terms energy: -92.779762 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -26.543 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: 6 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -314.305629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.305629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.585395 (E_RNA) where: Base-Base interactions energy: -220.157 where: short stacking energy: -86.237 Base-Backbone interact. energy: -0.413 local terms energy: -94.015341 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -21.342 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: 5 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -287.748404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.748404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.788991 (E_RNA) where: Base-Base interactions energy: -205.305 where: short stacking energy: -78.572 Base-Backbone interact. energy: -0.519 local terms energy: -81.964787 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -14.086 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: 3 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -286.891607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.891607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.413609 (E_RNA) where: Base-Base interactions energy: -200.613 where: short stacking energy: -77.959 Base-Backbone interact. energy: -1.028 local terms energy: -85.772180 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -275.533886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.533886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.601495 (E_RNA) where: Base-Base interactions energy: -200.074 where: short stacking energy: -83.957 Base-Backbone interact. energy: -0.068 local terms energy: -75.459934 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -18.947 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -241.889591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.889591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.151642 (E_RNA) where: Base-Base interactions energy: -183.261 where: short stacking energy: -65.173 Base-Backbone interact. energy: -0.788 local terms energy: -58.103147 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -2.940 tors. eta vs tors. theta energy: -9.223 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: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -346.370066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.370066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.435554 (E_RNA) where: Base-Base interactions energy: -248.323 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.408 local terms energy: -97.704700 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -22.717 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: 7 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -339.156284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.156284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.264980 (E_RNA) where: Base-Base interactions energy: -243.513 where: short stacking energy: -104.151 Base-Backbone interact. energy: 1.590 local terms energy: -97.341726 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -23.305 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: 6 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -318.641879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.641879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.995949 (E_RNA) where: Base-Base interactions energy: -222.412 where: short stacking energy: -91.350 Base-Backbone interact. energy: -0.741 local terms energy: -95.842705 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -27.335 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: 1 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -303.854264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.854264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.246069 (E_RNA) where: Base-Base interactions energy: -219.950 where: short stacking energy: -89.498 Base-Backbone interact. energy: -1.111 local terms energy: -83.185046 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -22.772 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: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -291.301766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.301766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.400549 (E_RNA) where: Base-Base interactions energy: -212.141 where: short stacking energy: -85.310 Base-Backbone interact. energy: -1.209 local terms energy: -78.050185 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -18.538 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -274.417791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.417791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.696904 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -79.759 Base-Backbone interact. energy: -0.365 local terms energy: -80.802550 where: bonds (distance) C4'-P energy: -3.624 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -18.944 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: 8 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -275.339696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.339696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.627060 (E_RNA) where: Base-Base interactions energy: -199.839 where: short stacking energy: -83.266 Base-Backbone interact. energy: -0.258 local terms energy: -75.529287 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -18.153 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: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -258.325726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.325726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.429333 (E_RNA) where: Base-Base interactions energy: -183.601 where: short stacking energy: -61.725 Base-Backbone interact. energy: -1.346 local terms energy: -73.482470 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -10.501 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -346.607175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.607175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.607175 (E_RNA) where: Base-Base interactions energy: -251.879 where: short stacking energy: -86.894 Base-Backbone interact. energy: -1.194 local terms energy: -93.534609 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -333.104104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.104104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.123711 (E_RNA) where: Base-Base interactions energy: -234.375 where: short stacking energy: -93.589 Base-Backbone interact. energy: 0.968 local terms energy: -99.716799 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -24.979 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: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -319.019948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.019948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.398473 (E_RNA) where: Base-Base interactions energy: -218.922 where: short stacking energy: -89.499 Base-Backbone interact. energy: -0.789 local terms energy: -99.687734 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -22.604 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: 1 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -304.749631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.749631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.781499 (E_RNA) where: Base-Base interactions energy: -215.874 where: short stacking energy: -88.976 Base-Backbone interact. energy: -0.187 local terms energy: -88.720219 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -24.410 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: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -295.440810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.440810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.737183 (E_RNA) where: Base-Base interactions energy: -201.142 where: short stacking energy: -82.538 Base-Backbone interact. energy: -1.827 local terms energy: -92.768554 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -21.016 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: 8 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -263.179992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.179992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.766157 (E_RNA) where: Base-Base interactions energy: -185.382 where: short stacking energy: -73.537 Base-Backbone interact. energy: -0.309 local terms energy: -78.074957 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -16.742 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -265.552121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.552121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.854214 (E_RNA) where: Base-Base interactions energy: -189.270 where: short stacking energy: -72.077 Base-Backbone interact. energy: -0.495 local terms energy: -76.089859 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -17.236 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: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -267.883605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.883605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.973256 (E_RNA) where: Base-Base interactions energy: -205.412 where: short stacking energy: -69.522 Base-Backbone interact. energy: -0.534 local terms energy: -62.027348 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -12.886 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -335.011624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.011624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.021660 (E_RNA) where: Base-Base interactions energy: -237.096 where: short stacking energy: -97.755 Base-Backbone interact. energy: -0.838 local terms energy: -97.087994 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -24.393 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: 270 Temperature: 0.964286 Total energy: -340.610289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.610289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.739463 (E_RNA) where: Base-Base interactions energy: -245.836 where: short stacking energy: -87.897 Base-Backbone interact. energy: 0.216 local terms energy: -95.119014 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -21.630 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: 6 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -315.530644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.530644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.618742 (E_RNA) where: Base-Base interactions energy: -223.527 where: short stacking energy: -86.410 Base-Backbone interact. energy: -0.262 local terms energy: -91.829839 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -22.472 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: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -302.130089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.130089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.314936 (E_RNA) where: Base-Base interactions energy: -216.251 where: short stacking energy: -84.127 Base-Backbone interact. energy: -0.585 local terms energy: -85.479761 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -17.285 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: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -284.943048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.943048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.106248 (E_RNA) where: Base-Base interactions energy: -195.644 where: short stacking energy: -76.861 Base-Backbone interact. energy: -0.799 local terms energy: -88.662814 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -18.189 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: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -270.545716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.545716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.674825 (E_RNA) where: Base-Base interactions energy: -193.114 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.980 local terms energy: -76.581349 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -17.427 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: 2 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -273.816912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.816912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.974328 (E_RNA) where: Base-Base interactions energy: -205.483 where: short stacking energy: -71.217 Base-Backbone interact. energy: 0.455 local terms energy: -68.946224 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -10.672 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: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -267.995855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.995855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.062583 (E_RNA) where: Base-Base interactions energy: -195.896 where: short stacking energy: -75.309 Base-Backbone interact. energy: -0.338 local terms energy: -71.828845 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -9.795 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -19.026 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -329.299923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.299923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.490313 (E_RNA) where: Base-Base interactions energy: -235.079 where: short stacking energy: -99.414 Base-Backbone interact. energy: -0.975 local terms energy: -93.436402 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -24.580 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: 4 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -344.475477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.475477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.597120 (E_RNA) where: Base-Base interactions energy: -251.118 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.297 local terms energy: -93.181622 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -23.250 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: 6 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -298.600465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.600465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.885528 (E_RNA) where: Base-Base interactions energy: -217.656 where: short stacking energy: -85.776 Base-Backbone interact. energy: -0.442 local terms energy: -80.787999 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -20.866 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: 1 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -304.844769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.844769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.955322 (E_RNA) where: Base-Base interactions energy: -221.789 where: short stacking energy: -87.153 Base-Backbone interact. energy: -0.156 local terms energy: -83.009980 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -23.736 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: 8 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -280.633603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.633603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.646862 (E_RNA) where: Base-Base interactions energy: -206.254 where: short stacking energy: -79.940 Base-Backbone interact. energy: 1.356 local terms energy: -75.748605 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -16.590 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: 2 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -288.334382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.334382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.334382 (E_RNA) where: Base-Base interactions energy: -213.495 where: short stacking energy: -81.345 Base-Backbone interact. energy: 1.881 local terms energy: -76.720322 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -259.360502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.360502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.653859 (E_RNA) where: Base-Base interactions energy: -191.548 where: short stacking energy: -66.943 Base-Backbone interact. energy: -0.346 local terms energy: -67.760409 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -9.025 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: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -278.617564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.617564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.922729 (E_RNA) where: Base-Base interactions energy: -201.594 where: short stacking energy: -79.678 Base-Backbone interact. energy: -0.290 local terms energy: -77.038773 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -14.421 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -340.019097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.019097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.161365 (E_RNA) where: Base-Base interactions energy: -241.824 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.155 local terms energy: -98.181715 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -24.137 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: 272 Temperature: 0.964286 Total energy: -328.815168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.815168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.843974 (E_RNA) where: Base-Base interactions energy: -231.968 where: short stacking energy: -92.764 Base-Backbone interact. energy: -0.421 local terms energy: -96.454834 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -22.698 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -298.994216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.994216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.084985 (E_RNA) where: Base-Base interactions energy: -212.923 where: short stacking energy: -81.013 Base-Backbone interact. energy: -1.338 local terms energy: -84.823425 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -19.905 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: 6 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -289.201733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.201733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.508052 (E_RNA) where: Base-Base interactions energy: -202.552 where: short stacking energy: -89.656 Base-Backbone interact. energy: -0.397 local terms energy: -86.558645 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -22.244 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: 2 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -301.727712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.727712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.727712 (E_RNA) where: Base-Base interactions energy: -222.975 where: short stacking energy: -70.442 Base-Backbone interact. energy: 0.878 local terms energy: -79.631127 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -284.571506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.571506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.919096 (E_RNA) where: Base-Base interactions energy: -208.877 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.301 local terms energy: -75.740479 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -17.320 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: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -283.482234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.482234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.924042 (E_RNA) where: Base-Base interactions energy: -214.586 where: short stacking energy: -79.525 Base-Backbone interact. energy: -0.306 local terms energy: -69.032265 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -20.651 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: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -244.703007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.703007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.172641 (E_RNA) where: Base-Base interactions energy: -175.572 where: short stacking energy: -61.789 Base-Backbone interact. energy: -0.639 local terms energy: -68.961742 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -14.851 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -341.838145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.838145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.094926 (E_RNA) where: Base-Base interactions energy: -247.844 where: short stacking energy: -90.371 Base-Backbone interact. energy: 0.310 local terms energy: -94.561099 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -23.170 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: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -320.110532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.110532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.320558 (E_RNA) where: Base-Base interactions energy: -230.005 where: short stacking energy: -94.393 Base-Backbone interact. energy: -1.119 local terms energy: -89.197216 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -23.748 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: 1 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -306.925835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.925835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.193894 (E_RNA) where: Base-Base interactions energy: -215.574 where: short stacking energy: -82.670 Base-Backbone interact. energy: -0.530 local terms energy: -91.089994 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -21.524 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -293.586174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.586174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.613453 (E_RNA) where: Base-Base interactions energy: -211.967 where: short stacking energy: -73.336 Base-Backbone interact. energy: -0.592 local terms energy: -81.054420 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -17.660 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: 6 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -292.561282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.561282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.561282 (E_RNA) where: Base-Base interactions energy: -200.082 where: short stacking energy: -81.831 Base-Backbone interact. energy: -1.213 local terms energy: -91.265534 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -283.876367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.876367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.995904 (E_RNA) where: Base-Base interactions energy: -200.267 where: short stacking energy: -79.106 Base-Backbone interact. energy: -0.964 local terms energy: -82.765013 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -17.909 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: 8 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -266.320011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.320011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.433838 (E_RNA) where: Base-Base interactions energy: -193.149 where: short stacking energy: -76.545 Base-Backbone interact. energy: 0.101 local terms energy: -73.385942 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -20.629 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: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -240.781744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.781744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.958948 (E_RNA) where: Base-Base interactions energy: -164.689 where: short stacking energy: -62.663 Base-Backbone interact. energy: -0.643 local terms energy: -75.627331 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -11.314 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -339.196790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.196790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.305945 (E_RNA) where: Base-Base interactions energy: -238.824 where: short stacking energy: -93.546 Base-Backbone interact. energy: -1.023 local terms energy: -99.458732 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -25.307 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: 274 Temperature: 0.964286 Total energy: -330.909099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.909099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.044829 (E_RNA) where: Base-Base interactions energy: -233.914 where: short stacking energy: -93.406 Base-Backbone interact. energy: -0.862 local terms energy: -96.268801 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -25.083 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: 1 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -310.981655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.981655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.992294 (E_RNA) where: Base-Base interactions energy: -227.330 where: short stacking energy: -91.212 Base-Backbone interact. energy: 0.052 local terms energy: -83.714485 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -24.045 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: 2 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -293.868341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.868341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.049925 (E_RNA) where: Base-Base interactions energy: -206.110 where: short stacking energy: -76.898 Base-Backbone interact. energy: -0.135 local terms energy: -87.804396 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -13.209 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: 3 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -289.645320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.645320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.951148 (E_RNA) where: Base-Base interactions energy: -203.642 where: short stacking energy: -77.937 Base-Backbone interact. energy: -0.747 local terms energy: -85.561929 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -19.043 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: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -295.491769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.491769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.503931 (E_RNA) where: Base-Base interactions energy: -212.260 where: short stacking energy: -82.782 Base-Backbone interact. energy: -1.073 local terms energy: -82.170849 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -19.713 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: 8 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -268.605158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.605158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.732728 (E_RNA) where: Base-Base interactions energy: -190.302 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.826 local terms energy: -77.604629 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -18.296 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: 274 Temperature: 1.350000 Total energy: -272.533886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.533886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.763315 (E_RNA) where: Base-Base interactions energy: -193.756 where: short stacking energy: -78.991 Base-Backbone interact. energy: -1.459 local terms energy: -77.547365 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -14.101 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: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -330.245962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.245962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.414114 (E_RNA) where: Base-Base interactions energy: -237.040 where: short stacking energy: -97.300 Base-Backbone interact. energy: -0.451 local terms energy: -92.923418 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -24.808 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: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -334.496501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.496501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.548468 (E_RNA) where: Base-Base interactions energy: -237.965 where: short stacking energy: -93.064 Base-Backbone interact. energy: -0.802 local terms energy: -95.781104 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -23.338 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: 7 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -309.180377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.180377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.180377 (E_RNA) where: Base-Base interactions energy: -228.567 where: short stacking energy: -91.425 Base-Backbone interact. energy: 0.504 local terms energy: -81.117726 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -318.828161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.828161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.355780 (E_RNA) where: Base-Base interactions energy: -227.215 where: short stacking energy: -85.140 Base-Backbone interact. energy: -0.585 local terms energy: -91.555551 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.528 (S_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: 1.157143 Total energy: -298.558916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.558916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.752845 (E_RNA) where: Base-Base interactions energy: -218.040 where: short stacking energy: -80.533 Base-Backbone interact. energy: -0.492 local terms energy: -80.221173 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -16.130 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: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -270.894298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.894298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.546364 (E_RNA) where: Base-Base interactions energy: -190.504 where: short stacking energy: -81.577 Base-Backbone interact. energy: -0.123 local terms energy: -80.919458 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -17.150 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: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -291.184304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.184304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.216513 (E_RNA) where: Base-Base interactions energy: -213.060 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.387 local terms energy: -77.769565 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -22.799 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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -277.207547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.207547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.511410 (E_RNA) where: Base-Base interactions energy: -196.515 where: short stacking energy: -74.745 Base-Backbone interact. energy: 1.283 local terms energy: -82.279692 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -17.929 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -340.185425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.185425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.209867 (E_RNA) where: Base-Base interactions energy: -245.173 where: short stacking energy: -92.836 Base-Backbone interact. energy: 0.053 local terms energy: -95.090015 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -21.790 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: 276 Temperature: 0.964286 Total energy: -327.391749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.391749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.578569 (E_RNA) where: Base-Base interactions energy: -239.385 where: short stacking energy: -98.185 Base-Backbone interact. energy: -0.267 local terms energy: -87.926426 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -22.382 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -310.028993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.028993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.212278 (E_RNA) where: Base-Base interactions energy: -214.124 where: short stacking energy: -89.366 Base-Backbone interact. energy: -0.666 local terms energy: -95.421628 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -20.433 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: 3 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -308.245016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.245016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.724596 (E_RNA) where: Base-Base interactions energy: -218.791 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.033 local terms energy: -89.901166 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -19.468 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: 8 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -268.693125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.693125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.058602 (E_RNA) where: Base-Base interactions energy: -189.153 where: short stacking energy: -79.038 Base-Backbone interact. energy: -0.237 local terms energy: -79.669435 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -18.359 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: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -270.152886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.152886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.272802 (E_RNA) where: Base-Base interactions energy: -198.581 where: short stacking energy: -68.438 Base-Backbone interact. energy: -0.604 local terms energy: -71.087212 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -16.912 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: 276 Temperature: 1.285714 Total energy: -266.658509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.658509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.998612 (E_RNA) where: Base-Base interactions energy: -185.909 where: short stacking energy: -69.396 Base-Backbone interact. energy: -0.956 local terms energy: -80.133646 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -7.576 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: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -284.263337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.263337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.292561 (E_RNA) where: Base-Base interactions energy: -210.284 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.175 local terms energy: -73.833471 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -17.495 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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -340.592365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.592365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.725628 (E_RNA) where: Base-Base interactions energy: -242.760 where: short stacking energy: -90.631 Base-Backbone interact. energy: 0.785 local terms energy: -98.750877 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -24.157 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: 7 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -311.700316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.700316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.715418 (E_RNA) where: Base-Base interactions energy: -224.218 where: short stacking energy: -88.464 Base-Backbone interact. energy: -0.028 local terms energy: -87.469410 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -19.621 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: 1 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -328.473628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.473628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.473628 (E_RNA) where: Base-Base interactions energy: -235.768 where: short stacking energy: -95.731 Base-Backbone interact. energy: -0.558 local terms energy: -92.148135 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -310.693415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.693415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.823330 (E_RNA) where: Base-Base interactions energy: -217.886 where: short stacking energy: -85.326 Base-Backbone interact. energy: -0.459 local terms energy: -92.477830 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -20.830 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: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -279.235380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.235380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.394265 (E_RNA) where: Base-Base interactions energy: -197.602 where: short stacking energy: -73.715 Base-Backbone interact. energy: -0.267 local terms energy: -81.526012 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -15.887 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: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -279.549260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.549260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.689415 (E_RNA) where: Base-Base interactions energy: -206.250 where: short stacking energy: -73.451 Base-Backbone interact. energy: -0.419 local terms energy: -73.020701 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -19.402 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: 277 Temperature: 1.285714 Total energy: -284.351765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.351765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.395918 (E_RNA) where: Base-Base interactions energy: -206.572 where: short stacking energy: -79.328 Base-Backbone interact. energy: -1.095 local terms energy: -76.729702 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -15.747 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: 277 Temperature: 1.350000 Total energy: -258.396146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.396146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.716020 (E_RNA) where: Base-Base interactions energy: -184.944 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.174 local terms energy: -73.598369 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -22.578 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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -337.599472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.599472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.612272 (E_RNA) where: Base-Base interactions energy: -243.787 where: short stacking energy: -95.789 Base-Backbone interact. energy: 0.192 local terms energy: -94.016907 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -23.936 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: 278 Temperature: 0.964286 Total energy: -324.147470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.147470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.265496 (E_RNA) where: Base-Base interactions energy: -228.160 where: short stacking energy: -85.545 Base-Backbone interact. energy: 0.259 local terms energy: -96.364335 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -24.478 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: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -331.154199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.154199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.154199 (E_RNA) where: Base-Base interactions energy: -233.327 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.554 local terms energy: -97.273040 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -306.255677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.255677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.392303 (E_RNA) where: Base-Base interactions energy: -217.366 where: short stacking energy: -82.618 Base-Backbone interact. energy: -0.252 local terms energy: -88.774640 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -19.673 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -305.430408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.430408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.760751 (E_RNA) where: Base-Base interactions energy: -224.629 where: short stacking energy: -88.901 Base-Backbone interact. energy: -0.641 local terms energy: -80.490890 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -20.446 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: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -282.239005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.239005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.687780 (E_RNA) where: Base-Base interactions energy: -203.468 where: short stacking energy: -85.919 Base-Backbone interact. energy: -0.603 local terms energy: -78.616994 where: bonds (distance) C4'-P energy: -9.532 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.449 (S_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: 278 Temperature: 1.285714 Total energy: -277.783657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.783657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.825141 (E_RNA) where: Base-Base interactions energy: -197.186 where: short stacking energy: -75.747 Base-Backbone interact. energy: -1.040 local terms energy: -79.599041 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -14.893 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: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -251.643339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.643339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.044877 (E_RNA) where: Base-Base interactions energy: -185.337 where: short stacking energy: -70.997 Base-Backbone interact. energy: -1.193 local terms energy: -65.514796 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -14.637 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: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -338.108557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.108557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.205467 (E_RNA) where: Base-Base interactions energy: -243.535 where: short stacking energy: -99.097 Base-Backbone interact. energy: 0.315 local terms energy: -94.984990 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -24.270 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: 1 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -330.574261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.574261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.592156 (E_RNA) where: Base-Base interactions energy: -238.498 where: short stacking energy: -97.546 Base-Backbone interact. energy: -0.766 local terms energy: -91.328728 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -25.715 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: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -312.351096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.351096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.641354 (E_RNA) where: Base-Base interactions energy: -220.624 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.233 local terms energy: -91.784008 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -22.365 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: 279 Temperature: 1.092857 Total energy: -297.638483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.638483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.683279 (E_RNA) where: Base-Base interactions energy: -225.966 where: short stacking energy: -84.143 Base-Backbone interact. energy: -0.034 local terms energy: -71.683780 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -18.480 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: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -300.078243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.078243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.213409 (E_RNA) where: Base-Base interactions energy: -221.499 where: short stacking energy: -85.759 Base-Backbone interact. energy: 0.126 local terms energy: -78.840010 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -22.393 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -282.530391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.530391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.599772 (E_RNA) where: Base-Base interactions energy: -200.828 where: short stacking energy: -77.522 Base-Backbone interact. energy: 0.084 local terms energy: -81.856247 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -15.737 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: 8 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -270.874030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.874030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.988508 (E_RNA) where: Base-Base interactions energy: -192.701 where: short stacking energy: -63.164 Base-Backbone interact. energy: -1.298 local terms energy: -76.989567 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -13.289 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: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -257.483931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.483931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.618274 (E_RNA) where: Base-Base interactions energy: -191.381 where: short stacking energy: -68.349 Base-Backbone interact. energy: -0.208 local terms energy: -66.028735 where: bonds (distance) C4'-P energy: -2.571 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -19.794 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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -350.653890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.653890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.991466 (E_RNA) where: Base-Base interactions energy: -245.149 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.341 local terms energy: -105.500832 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -25.091 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: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -332.308295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.308295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.314302 (E_RNA) where: Base-Base interactions energy: -234.268 where: short stacking energy: -92.677 Base-Backbone interact. energy: -0.257 local terms energy: -97.789523 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -24.240 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: 7 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -319.112260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.112260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.387952 (E_RNA) where: Base-Base interactions energy: -217.283 where: short stacking energy: -88.148 Base-Backbone interact. energy: -0.623 local terms energy: -101.481719 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -22.568 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: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -301.390890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.390890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.467902 (E_RNA) where: Base-Base interactions energy: -218.975 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.303 local terms energy: -82.189445 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -17.692 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -295.225126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.225126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.335839 (E_RNA) where: Base-Base interactions energy: -208.017 where: short stacking energy: -83.561 Base-Backbone interact. energy: -0.779 local terms energy: -86.539837 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -23.040 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: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -280.202061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.202061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.359473 (E_RNA) where: Base-Base interactions energy: -206.213 where: short stacking energy: -72.587 Base-Backbone interact. energy: -0.685 local terms energy: -73.461226 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -14.318 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: 8 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -275.164083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.164083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.333910 (E_RNA) where: Base-Base interactions energy: -193.224 where: short stacking energy: -79.177 Base-Backbone interact. energy: -0.302 local terms energy: -81.808086 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -14.244 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: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -254.714296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.714296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.175045 (E_RNA) where: Base-Base interactions energy: -183.385 where: short stacking energy: -71.321 Base-Backbone interact. energy: -0.629 local terms energy: -71.160109 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -19.135 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -340.650419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.650419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.022327 (E_RNA) where: Base-Base interactions energy: -245.122 where: short stacking energy: -97.826 Base-Backbone interact. energy: 1.992 local terms energy: -97.892895 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -24.834 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: 1 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -329.490088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.490088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.701884 (E_RNA) where: Base-Base interactions energy: -236.358 where: short stacking energy: -91.396 Base-Backbone interact. energy: -0.483 local terms energy: -92.859946 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -23.937 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -315.005867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.005867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.138904 (E_RNA) where: Base-Base interactions energy: -223.721 where: short stacking energy: -92.871 Base-Backbone interact. energy: -0.607 local terms energy: -90.811159 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -23.657 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: 5 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -295.966123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.966123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.018695 (E_RNA) where: Base-Base interactions energy: -200.417 where: short stacking energy: -73.637 Base-Backbone interact. energy: -0.351 local terms energy: -95.250123 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -18.745 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -306.766067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.766067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.781096 (E_RNA) where: Base-Base interactions energy: -221.852 where: short stacking energy: -87.413 Base-Backbone interact. energy: -0.510 local terms energy: -84.419329 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -20.806 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: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -287.830096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.830096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.021644 (E_RNA) where: Base-Base interactions energy: -199.599 where: short stacking energy: -70.924 Base-Backbone interact. energy: -0.267 local terms energy: -88.154911 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -18.308 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -270.581340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.581340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.851770 (E_RNA) where: Base-Base interactions energy: -195.860 where: short stacking energy: -77.708 Base-Backbone interact. energy: -0.274 local terms energy: -74.717710 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -18.141 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -264.970504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.970504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.232638 (E_RNA) where: Base-Base interactions energy: -200.182 where: short stacking energy: -63.164 Base-Backbone interact. energy: -1.204 local terms energy: -63.845726 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -14.948 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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -346.313721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.313721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.508608 (E_RNA) where: Base-Base interactions energy: -251.192 where: short stacking energy: -99.685 Base-Backbone interact. energy: -0.228 local terms energy: -95.088618 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -22.740 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: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -308.567570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.567570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.584874 (E_RNA) where: Base-Base interactions energy: -218.397 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.779 local terms energy: -89.408061 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -18.034 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: 7 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -315.865958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.865958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.907258 (E_RNA) where: Base-Base interactions energy: -222.851 where: short stacking energy: -87.218 Base-Backbone interact. energy: -0.158 local terms energy: -92.898284 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -22.238 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: 5 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -301.990292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.990292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.201203 (E_RNA) where: Base-Base interactions energy: -217.525 where: short stacking energy: -79.626 Base-Backbone interact. energy: -0.729 local terms energy: -83.947316 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -18.309 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: 3 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -298.783265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.783265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.964347 (E_RNA) where: Base-Base interactions energy: -221.651 where: short stacking energy: -83.675 Base-Backbone interact. energy: 2.245 local terms energy: -79.557673 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -18.614 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: 2 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -289.950372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.950372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.217144 (E_RNA) where: Base-Base interactions energy: -210.633 where: short stacking energy: -86.039 Base-Backbone interact. energy: -0.173 local terms energy: -79.411209 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -20.079 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: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -255.897995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.897995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.943585 (E_RNA) where: Base-Base interactions energy: -186.169 where: short stacking energy: -72.286 Base-Backbone interact. energy: -0.489 local terms energy: -69.285451 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -7.852 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -15.590 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: 282 Temperature: 1.350000 Total energy: -248.528281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.528281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.757141 (E_RNA) where: Base-Base interactions energy: -185.250 where: short stacking energy: -71.723 Base-Backbone interact. energy: 0.868 local terms energy: -64.375516 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -11.729 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: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -339.290452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.290452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.619039 (E_RNA) where: Base-Base interactions energy: -241.768 where: short stacking energy: -99.002 Base-Backbone interact. energy: -0.472 local terms energy: -97.378814 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -24.238 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: 283 Temperature: 0.964286 Total energy: -336.291325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.291325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.505044 (E_RNA) where: Base-Base interactions energy: -241.628 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.629 local terms energy: -94.247168 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -23.622 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: 1 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -311.918155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.918155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.117298 (E_RNA) where: Base-Base interactions energy: -219.943 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.288 local terms energy: -91.886184 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -18.037 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: 283 Temperature: 1.092857 Total energy: -303.800096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.800096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.380393 (E_RNA) where: Base-Base interactions energy: -222.100 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.491 local terms energy: -81.789661 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -17.787 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: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -295.429234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.429234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.676048 (E_RNA) where: Base-Base interactions energy: -214.500 where: short stacking energy: -88.271 Base-Backbone interact. energy: -0.378 local terms energy: -80.797762 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -22.383 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: 2 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -285.192976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.192976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.274142 (E_RNA) where: Base-Base interactions energy: -207.849 where: short stacking energy: -74.852 Base-Backbone interact. energy: -0.942 local terms energy: -76.482705 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -15.933 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: 6 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -248.183723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.183723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.620747 (E_RNA) where: Base-Base interactions energy: -178.861 where: short stacking energy: -66.942 Base-Backbone interact. energy: 0.941 local terms energy: -70.701362 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -13.432 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: 283 Temperature: 1.350000 Total energy: -265.420075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.420075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.863149 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -77.962 Base-Backbone interact. energy: -1.727 local terms energy: -63.604330 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -13.871 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -337.630703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.630703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.749970 (E_RNA) where: Base-Base interactions energy: -238.591 where: short stacking energy: -91.093 Base-Backbone interact. energy: -0.308 local terms energy: -98.850956 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -25.339 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: 7 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -330.187962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.187962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.248438 (E_RNA) where: Base-Base interactions energy: -238.763 where: short stacking energy: -99.544 Base-Backbone interact. energy: -0.376 local terms energy: -91.109710 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -23.503 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: 3 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -308.875109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.875109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.875109 (E_RNA) where: Base-Base interactions energy: -223.832 where: short stacking energy: -84.827 Base-Backbone interact. energy: -0.475 local terms energy: -84.567994 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -306.307371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.307371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.544732 (E_RNA) where: Base-Base interactions energy: -227.842 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.280 local terms energy: -78.423412 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -21.361 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: 2 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -295.874410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.874410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.874410 (E_RNA) where: Base-Base interactions energy: -217.263 where: short stacking energy: -82.930 Base-Backbone interact. energy: -1.193 local terms energy: -77.418265 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -293.388227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.388227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.527129 (E_RNA) where: Base-Base interactions energy: -201.225 where: short stacking energy: -71.291 Base-Backbone interact. energy: -0.155 local terms energy: -92.147941 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -20.264 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: 8 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -264.878906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.878906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.075007 (E_RNA) where: Base-Base interactions energy: -188.433 where: short stacking energy: -74.296 Base-Backbone interact. energy: -0.513 local terms energy: -76.129600 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -17.399 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: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -242.990958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.990958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.232036 (E_RNA) where: Base-Base interactions energy: -172.349 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.511 local terms energy: -70.371866 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -14.614 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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -348.812414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.812414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.961186 (E_RNA) where: Base-Base interactions energy: -250.335 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.311 local terms energy: -98.314951 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -25.751 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: 7 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -338.898992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.898992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.004958 (E_RNA) where: Base-Base interactions energy: -238.459 where: short stacking energy: -97.047 Base-Backbone interact. energy: -1.368 local terms energy: -99.178301 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -23.021 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: 3 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -301.566909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.676347 (E_RNA) where: Base-Base interactions energy: -217.727 where: short stacking energy: -84.171 Base-Backbone interact. energy: -1.171 local terms energy: -82.777777 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -19.271 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: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -319.308686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.308686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.562358 (E_RNA) where: Base-Base interactions energy: -223.280 where: short stacking energy: -79.927 Base-Backbone interact. energy: -0.413 local terms energy: -95.869079 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -22.017 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -303.070392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.070392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.166573 (E_RNA) where: Base-Base interactions energy: -211.032 where: short stacking energy: -80.080 Base-Backbone interact. energy: 0.015 local terms energy: -92.149170 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -20.453 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -280.590107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.590107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.600386 (E_RNA) where: Base-Base interactions energy: -204.192 where: short stacking energy: -78.912 Base-Backbone interact. energy: -0.357 local terms energy: -76.052068 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -19.440 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: 5 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -277.773260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.773260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.883120 (E_RNA) where: Base-Base interactions energy: -201.154 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.674 local terms energy: -76.055010 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -17.206 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -271.283404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.283404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.396317 (E_RNA) where: Base-Base interactions energy: -202.490 where: short stacking energy: -84.171 Base-Backbone interact. energy: -0.673 local terms energy: -68.232744 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -20.309 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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -344.611478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.611478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743126 (E_RNA) where: Base-Base interactions energy: -250.988 where: short stacking energy: -100.214 Base-Backbone interact. energy: -0.366 local terms energy: -93.388772 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -24.284 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: 286 Temperature: 0.964286 Total energy: -327.227280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.227280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.292251 (E_RNA) where: Base-Base interactions energy: -233.019 where: short stacking energy: -94.362 Base-Backbone interact. energy: -0.542 local terms energy: -93.731331 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -22.930 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: 1 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -316.212499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.212499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.246360 (E_RNA) where: Base-Base interactions energy: -228.446 where: short stacking energy: -87.053 Base-Backbone interact. energy: -0.201 local terms energy: -87.599556 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -19.751 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: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -304.755098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.755098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.964274 (E_RNA) where: Base-Base interactions energy: -222.121 where: short stacking energy: -87.582 Base-Backbone interact. energy: 1.427 local terms energy: -84.269899 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -23.286 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -295.845923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.845923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.885080 (E_RNA) where: Base-Base interactions energy: -215.822 where: short stacking energy: -73.398 Base-Backbone interact. energy: -0.556 local terms energy: -79.506948 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -19.729 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: 286 Temperature: 1.221429 Total energy: -275.734638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.734638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.791490 (E_RNA) where: Base-Base interactions energy: -210.529 where: short stacking energy: -81.198 Base-Backbone interact. energy: 1.154 local terms energy: -66.415899 where: bonds (distance) C4'-P energy: -6.563 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -18.888 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: 6 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -284.590825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.590825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.775278 (E_RNA) where: Base-Base interactions energy: -206.316 where: short stacking energy: -80.138 Base-Backbone interact. energy: -1.266 local terms energy: -77.192958 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -15.001 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -278.368346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.368346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.424490 (E_RNA) where: Base-Base interactions energy: -205.577 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.896 local terms energy: -71.951237 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -11.242 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -15.785 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: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -340.795107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.795107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.846158 (E_RNA) where: Base-Base interactions energy: -247.690 where: short stacking energy: -91.559 Base-Backbone interact. energy: 0.423 local terms energy: -93.579055 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -22.247 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: 287 Temperature: 0.964286 Total energy: -335.004857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.004857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.259037 (E_RNA) where: Base-Base interactions energy: -242.573 where: short stacking energy: -91.428 Base-Backbone interact. energy: -0.732 local terms energy: -91.953257 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -22.013 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: 1 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -311.463068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.463068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.698843 (E_RNA) where: Base-Base interactions energy: -220.422 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.902 local terms energy: -90.375246 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -19.560 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -297.684328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.684328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.741841 (E_RNA) where: Base-Base interactions energy: -212.747 where: short stacking energy: -81.173 Base-Backbone interact. energy: -0.182 local terms energy: -84.812566 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -22.299 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: 287 Temperature: 1.157143 Total energy: -288.620645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.620645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.838348 (E_RNA) where: Base-Base interactions energy: -209.425 where: short stacking energy: -81.089 Base-Backbone interact. energy: -0.392 local terms energy: -79.021376 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -21.109 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -274.518329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.518329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.791304 (E_RNA) where: Base-Base interactions energy: -192.433 where: short stacking energy: -75.593 Base-Backbone interact. energy: -0.729 local terms energy: -81.629023 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -21.646 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -272.965745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.965745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.125804 (E_RNA) where: Base-Base interactions energy: -188.023 where: short stacking energy: -70.486 Base-Backbone interact. energy: -0.897 local terms energy: -84.206468 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -19.023 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -286.909439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.909439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.258208 (E_RNA) where: Base-Base interactions energy: -202.280 where: short stacking energy: -79.993 Base-Backbone interact. energy: 0.820 local terms energy: -85.798737 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -19.289 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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -334.987443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.987443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.043475 (E_RNA) where: Base-Base interactions energy: -242.691 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.236 local terms energy: -92.117162 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -21.041 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: 4 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -335.851962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.851962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.037470 (E_RNA) where: Base-Base interactions energy: -247.304 where: short stacking energy: -96.327 Base-Backbone interact. energy: 1.371 local terms energy: -90.104341 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -22.221 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: 1 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -320.235952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.235952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.291963 (E_RNA) where: Base-Base interactions energy: -233.258 where: short stacking energy: -85.905 Base-Backbone interact. energy: -0.291 local terms energy: -86.743197 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -19.717 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: 288 Temperature: 1.092857 Total energy: -298.939135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.939135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.577161 (E_RNA) where: Base-Base interactions energy: -208.691 where: short stacking energy: -84.254 Base-Backbone interact. energy: -0.950 local terms energy: -89.936408 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -22.140 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: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -284.744562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.744562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.874383 (E_RNA) where: Base-Base interactions energy: -212.604 where: short stacking energy: -72.669 Base-Backbone interact. energy: -0.245 local terms energy: -72.025707 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -18.348 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -277.547932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.547932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.771295 (E_RNA) where: Base-Base interactions energy: -196.162 where: short stacking energy: -76.747 Base-Backbone interact. energy: 1.465 local terms energy: -83.074216 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -18.428 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: 5 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -279.378962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.378962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.450258 (E_RNA) where: Base-Base interactions energy: -203.082 where: short stacking energy: -70.380 Base-Backbone interact. energy: 0.070 local terms energy: -76.438256 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -14.294 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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -275.102644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.102644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.296541 (E_RNA) where: Base-Base interactions energy: -198.240 where: short stacking energy: -71.637 Base-Backbone interact. energy: -1.253 local terms energy: -75.804226 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -15.497 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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -334.418580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.418580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.430692 (E_RNA) where: Base-Base interactions energy: -237.149 where: short stacking energy: -96.838 Base-Backbone interact. energy: -1.112 local terms energy: -96.169986 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -24.332 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: 4 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -334.433168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.433168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.769623 (E_RNA) where: Base-Base interactions energy: -242.100 where: short stacking energy: -92.418 Base-Backbone interact. energy: -0.477 local terms energy: -92.192433 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -20.651 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: 1 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -316.405390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.405390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.504283 (E_RNA) where: Base-Base interactions energy: -230.802 where: short stacking energy: -82.415 Base-Backbone interact. energy: 2.979 local terms energy: -88.681337 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -19.286 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: 2 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -317.326168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.326168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.421265 (E_RNA) where: Base-Base interactions energy: -224.068 where: short stacking energy: -85.945 Base-Backbone interact. energy: -0.578 local terms energy: -92.775226 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -22.866 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: 3 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -300.712496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.712496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.769468 (E_RNA) where: Base-Base interactions energy: -214.597 where: short stacking energy: -88.845 Base-Backbone interact. energy: -1.976 local terms energy: -84.195511 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -19.986 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: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -293.707840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.707840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.724254 (E_RNA) where: Base-Base interactions energy: -206.876 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.657 local terms energy: -86.191907 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -18.954 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: 8 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -278.212146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.212146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.555505 (E_RNA) where: Base-Base interactions energy: -192.940 where: short stacking energy: -76.810 Base-Backbone interact. energy: -0.444 local terms energy: -85.171722 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -14.803 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: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -265.994605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.994605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.994605 (E_RNA) where: Base-Base interactions energy: -193.800 where: short stacking energy: -73.675 Base-Backbone interact. energy: -0.527 local terms energy: -71.667547 where: bonds (distance) C4'-P energy: -8.295 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -331.760175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.760175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.017991 (E_RNA) where: Base-Base interactions energy: -236.644 where: short stacking energy: -90.554 Base-Backbone interact. energy: -0.846 local terms energy: -94.527838 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -25.331 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -318.077733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.077733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.162617 (E_RNA) where: Base-Base interactions energy: -231.977 where: short stacking energy: -91.209 Base-Backbone interact. energy: 0.192 local terms energy: -86.377708 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -21.266 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -320.980551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.980551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.016557 (E_RNA) where: Base-Base interactions energy: -214.913 where: short stacking energy: -86.745 Base-Backbone interact. energy: -0.440 local terms energy: -105.663634 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -25.522 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: 1 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -329.701086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.701086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.861793 (E_RNA) where: Base-Base interactions energy: -234.284 where: short stacking energy: -92.785 Base-Backbone interact. energy: 0.774 local terms energy: -96.352548 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -22.693 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -312.758909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.758909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.851151 (E_RNA) where: Base-Base interactions energy: -223.538 where: short stacking energy: -87.247 Base-Backbone interact. energy: -0.101 local terms energy: -89.212256 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -19.594 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: 290 Temperature: 1.221429 Total energy: -295.474705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.474705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.784440 (E_RNA) where: Base-Base interactions energy: -212.415 where: short stacking energy: -76.318 Base-Backbone interact. energy: -0.335 local terms energy: -83.033604 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -15.314 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: 290 Temperature: 1.285714 Total energy: -271.506315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.506315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.556452 (E_RNA) where: Base-Base interactions energy: -189.593 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.347 local terms energy: -81.615831 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -13.957 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -257.340456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.340456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.526656 (E_RNA) where: Base-Base interactions energy: -184.782 where: short stacking energy: -66.099 Base-Backbone interact. energy: 0.530 local terms energy: -73.274678 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -12.555 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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -341.790547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.790547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.840775 (E_RNA) where: Base-Base interactions energy: -243.864 where: short stacking energy: -94.359 Base-Backbone interact. energy: -0.317 local terms energy: -97.660170 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -21.705 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -320.810580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.810580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.841652 (E_RNA) where: Base-Base interactions energy: -226.631 where: short stacking energy: -88.586 Base-Backbone interact. energy: -0.209 local terms energy: -94.001963 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -26.089 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: 7 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -306.042251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.042251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.172219 (E_RNA) where: Base-Base interactions energy: -220.260 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.141 local terms energy: -85.771657 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -20.071 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: 1 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -318.802658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.802658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.972202 (E_RNA) where: Base-Base interactions energy: -230.588 where: short stacking energy: -88.512 Base-Backbone interact. energy: -0.422 local terms energy: -87.962227 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -22.260 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: 5 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -283.005852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.005852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.132248 (E_RNA) where: Base-Base interactions energy: -205.551 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.517 local terms energy: -77.065035 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -14.891 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -284.076919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.076919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.736722 (E_RNA) where: Base-Base interactions energy: -197.384 where: short stacking energy: -80.003 Base-Backbone interact. energy: -0.494 local terms energy: -86.858718 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -17.936 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -268.578101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.578101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.812662 (E_RNA) where: Base-Base interactions energy: -184.939 where: short stacking energy: -71.079 Base-Backbone interact. energy: -0.567 local terms energy: -83.306284 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -19.036 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: 291 Temperature: 1.350000 Total energy: -266.607168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.607168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.062126 (E_RNA) where: Base-Base interactions energy: -186.758 where: short stacking energy: -66.775 Base-Backbone interact. energy: 2.631 local terms energy: -82.935335 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -18.801 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: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -342.136023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.136023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.211052 (E_RNA) where: Base-Base interactions energy: -245.421 where: short stacking energy: -98.496 Base-Backbone interact. energy: 0.230 local terms energy: -97.020704 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -22.740 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: 2 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -316.381924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.381924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.462066 (E_RNA) where: Base-Base interactions energy: -220.596 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.654 local terms energy: -95.211958 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -24.566 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: 1 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -317.941095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.941095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.977543 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.403 local terms energy: -79.825222 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -20.433 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: 7 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -307.137129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.137129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.303196 (E_RNA) where: Base-Base interactions energy: -217.695 where: short stacking energy: -82.043 Base-Backbone interact. energy: -0.413 local terms energy: -89.195573 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -17.511 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: 3 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -298.445580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.445580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.458682 (E_RNA) where: Base-Base interactions energy: -219.439 where: short stacking energy: -78.603 Base-Backbone interact. energy: -0.621 local terms energy: -78.398799 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -22.404 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: 5 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -274.577261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.577261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.761698 (E_RNA) where: Base-Base interactions energy: -197.602 where: short stacking energy: -79.164 Base-Backbone interact. energy: -0.172 local terms energy: -76.987471 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -20.162 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: 292 Temperature: 1.285714 Total energy: -274.818354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.818354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.870254 (E_RNA) where: Base-Base interactions energy: -195.623 where: short stacking energy: -74.233 Base-Backbone interact. energy: -0.291 local terms energy: -78.956310 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -17.677 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: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -267.003158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.003158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.424018 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -75.332 Base-Backbone interact. energy: 0.210 local terms energy: -77.912132 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -15.636 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -326.677686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.677686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.715059 (E_RNA) where: Base-Base interactions energy: -234.069 where: short stacking energy: -95.773 Base-Backbone interact. energy: -1.090 local terms energy: -91.556073 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -24.181 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: 1 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -325.620510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.620510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.658110 (E_RNA) where: Base-Base interactions energy: -231.554 where: short stacking energy: -89.985 Base-Backbone interact. energy: -0.329 local terms energy: -93.774400 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -21.969 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: 2 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -318.761909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.761909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.038041 (E_RNA) where: Base-Base interactions energy: -224.629 where: short stacking energy: -86.835 Base-Backbone interact. energy: -1.252 local terms energy: -93.157214 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -26.826 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: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -308.348057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.348057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.349632 (E_RNA) where: Base-Base interactions energy: -211.778 where: short stacking energy: -81.490 Base-Backbone interact. energy: -1.633 local terms energy: -94.938647 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -18.400 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: 3 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -302.875860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.875860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.375146 (E_RNA) where: Base-Base interactions energy: -216.413 where: short stacking energy: -82.507 Base-Backbone interact. energy: -0.453 local terms energy: -86.509130 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -22.049 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -278.006503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.006503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.084898 (E_RNA) where: Base-Base interactions energy: -211.880 where: short stacking energy: -78.601 Base-Backbone interact. energy: -1.767 local terms energy: -64.437638 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -6.969 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -16.847 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: 5 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -281.373220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.373220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.492570 (E_RNA) where: Base-Base interactions energy: -190.493 where: short stacking energy: -75.650 Base-Backbone interact. energy: -1.297 local terms energy: -89.701722 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -19.266 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: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -281.165805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.165805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.282585 (E_RNA) where: Base-Base interactions energy: -203.142 where: short stacking energy: -77.533 Base-Backbone interact. energy: 0.387 local terms energy: -78.527728 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -19.439 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -336.786683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.786683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.072096 (E_RNA) where: Base-Base interactions energy: -237.699 where: short stacking energy: -101.117 Base-Backbone interact. energy: -0.302 local terms energy: -99.071364 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -24.724 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -330.481204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.481204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.744300 (E_RNA) where: Base-Base interactions energy: -235.428 where: short stacking energy: -92.995 Base-Backbone interact. energy: 0.122 local terms energy: -95.438187 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -25.008 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: 7 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -316.962957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.962957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.013952 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -85.343 Base-Backbone interact. energy: -0.439 local terms energy: -92.361485 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -20.576 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: 2 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -301.131402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.131402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.190082 (E_RNA) where: Base-Base interactions energy: -226.740 where: short stacking energy: -89.244 Base-Backbone interact. energy: -0.548 local terms energy: -73.901524 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -21.771 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: 3 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -306.074794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.074794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.199630 (E_RNA) where: Base-Base interactions energy: -219.541 where: short stacking energy: -81.358 Base-Backbone interact. energy: 6.356 local terms energy: -93.014796 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -21.903 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: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -285.773211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.773211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.827454 (E_RNA) where: Base-Base interactions energy: -205.185 where: short stacking energy: -77.864 Base-Backbone interact. energy: -1.110 local terms energy: -79.532388 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -16.089 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: 8 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -282.864051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.864051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.534338 (E_RNA) where: Base-Base interactions energy: -204.064 where: short stacking energy: -77.638 Base-Backbone interact. energy: -1.439 local terms energy: -78.031544 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -16.306 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: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -266.554921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.554921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.749959 (E_RNA) where: Base-Base interactions energy: -186.413 where: short stacking energy: -67.536 Base-Backbone interact. energy: -0.590 local terms energy: -79.746342 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -14.042 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: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -338.336325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.336325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.402370 (E_RNA) where: Base-Base interactions energy: -250.027 where: short stacking energy: -95.184 Base-Backbone interact. energy: 0.224 local terms energy: -88.599532 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -23.318 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -333.687752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.687752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.698163 (E_RNA) where: Base-Base interactions energy: -240.994 where: short stacking energy: -99.154 Base-Backbone interact. energy: -0.777 local terms energy: -91.926820 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -24.228 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: 7 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -321.270149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.270149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.374635 (E_RNA) where: Base-Base interactions energy: -231.279 where: short stacking energy: -96.716 Base-Backbone interact. energy: -0.180 local terms energy: -89.915873 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -23.246 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: 295 Temperature: 1.092857 Total energy: -309.289214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.289214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.668579 (E_RNA) where: Base-Base interactions energy: -218.017 where: short stacking energy: -84.104 Base-Backbone interact. energy: 1.913 local terms energy: -93.564387 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -20.966 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -307.301551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.301551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.328683 (E_RNA) where: Base-Base interactions energy: -223.104 where: short stacking energy: -78.196 Base-Backbone interact. energy: -0.386 local terms energy: -83.838644 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -17.104 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: 295 Temperature: 1.221429 Total energy: -287.105559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.105559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.252745 (E_RNA) where: Base-Base interactions energy: -222.920 where: short stacking energy: -89.362 Base-Backbone interact. energy: 0.316 local terms energy: -64.648508 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -10.816 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -16.334 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: 6 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -279.108586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.108586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.442657 (E_RNA) where: Base-Base interactions energy: -205.329 where: short stacking energy: -78.269 Base-Backbone interact. energy: -0.334 local terms energy: -73.779544 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -14.524 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: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -287.260128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.260128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.316805 (E_RNA) where: Base-Base interactions energy: -213.803 where: short stacking energy: -80.266 Base-Backbone interact. energy: -1.041 local terms energy: -72.472243 where: bonds (distance) C4'-P energy: -8.050 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -19.339 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -335.114655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.114655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.196504 (E_RNA) where: Base-Base interactions energy: -240.107 where: short stacking energy: -97.384 Base-Backbone interact. energy: -0.190 local terms energy: -94.899221 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -21.172 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: 4 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -339.578145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.578145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.713600 (E_RNA) where: Base-Base interactions energy: -244.413 where: short stacking energy: -92.739 Base-Backbone interact. energy: -0.469 local terms energy: -94.831516 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -24.795 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: 296 Temperature: 1.028571 Total energy: -309.636682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.636682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.658353 (E_RNA) where: Base-Base interactions energy: -222.660 where: short stacking energy: -87.171 Base-Backbone interact. energy: -0.456 local terms energy: -86.541830 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -21.610 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: 7 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -311.119481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.119481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.414234 (E_RNA) where: Base-Base interactions energy: -220.483 where: short stacking energy: -86.567 Base-Backbone interact. energy: -0.365 local terms energy: -90.566508 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -19.881 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: 2 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -286.257064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.257064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.384127 (E_RNA) where: Base-Base interactions energy: -204.737 where: short stacking energy: -82.638 Base-Backbone interact. energy: -0.472 local terms energy: -81.174643 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -19.649 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: 8 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -282.185932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.185932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.289833 (E_RNA) where: Base-Base interactions energy: -200.433 where: short stacking energy: -73.889 Base-Backbone interact. energy: 0.812 local terms energy: -82.668640 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -17.909 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: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -291.754550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.754550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.799472 (E_RNA) where: Base-Base interactions energy: -211.140 where: short stacking energy: -81.435 Base-Backbone interact. energy: -1.042 local terms energy: -79.616708 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -18.171 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: 296 Temperature: 1.350000 Total energy: -275.783319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.783319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.974345 (E_RNA) where: Base-Base interactions energy: -201.819 where: short stacking energy: -78.024 Base-Backbone interact. energy: 1.782 local terms energy: -75.937615 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -13.663 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: 297 Temperature: 0.900000 Total energy: -338.340608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.340608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.458523 (E_RNA) where: Base-Base interactions energy: -246.205 where: short stacking energy: -92.445 Base-Backbone interact. energy: -0.754 local terms energy: -91.499301 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -21.380 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -308.444261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.444261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.797320 (E_RNA) where: Base-Base interactions energy: -219.338 where: short stacking energy: -85.820 Base-Backbone interact. energy: -1.024 local terms energy: -88.435728 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -18.536 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: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -331.925611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.925611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.022659 (E_RNA) where: Base-Base interactions energy: -233.681 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.846 local terms energy: -97.495455 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -24.939 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: 2 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -311.183213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.183213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.324962 (E_RNA) where: Base-Base interactions energy: -220.489 where: short stacking energy: -80.502 Base-Backbone interact. energy: -1.118 local terms energy: -89.717963 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -22.642 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: 7 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -305.619172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.619172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.911442 (E_RNA) where: Base-Base interactions energy: -219.996 where: short stacking energy: -93.108 Base-Backbone interact. energy: -0.423 local terms energy: -85.492790 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -23.494 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: 5 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -293.886026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.886026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.013125 (E_RNA) where: Base-Base interactions energy: -200.791 where: short stacking energy: -78.867 Base-Backbone interact. energy: -0.799 local terms energy: -92.423255 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -20.478 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: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -262.938085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.938085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.099938 (E_RNA) where: Base-Base interactions energy: -188.064 where: short stacking energy: -76.269 Base-Backbone interact. energy: -1.046 local terms energy: -73.989218 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -15.596 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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -274.204121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.204121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.478384 (E_RNA) where: Base-Base interactions energy: -193.680 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.626 local terms energy: -80.172201 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -14.879 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: 298 Temperature: 0.900000 Total energy: -320.084363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.084363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.145170 (E_RNA) where: Base-Base interactions energy: -233.751 where: short stacking energy: -85.038 Base-Backbone interact. energy: -0.323 local terms energy: -86.071216 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -21.404 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: 298 Temperature: 0.964286 Total energy: -324.735308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.735308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.784265 (E_RNA) where: Base-Base interactions energy: -234.130 where: short stacking energy: -89.283 Base-Backbone interact. energy: -0.232 local terms energy: -90.422246 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -22.842 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: 4 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -318.679305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.679305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.827073 (E_RNA) where: Base-Base interactions energy: -230.612 where: short stacking energy: -90.197 Base-Backbone interact. energy: -0.537 local terms energy: -87.677710 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -22.404 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: 2 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -306.741849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.741849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.953441 (E_RNA) where: Base-Base interactions energy: -213.789 where: short stacking energy: -76.982 Base-Backbone interact. energy: -1.242 local terms energy: -91.922076 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -20.074 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: 298 Temperature: 1.157143 Total energy: -301.756017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.756017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.099811 (E_RNA) where: Base-Base interactions energy: -219.361 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.425 local terms energy: -82.313866 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -20.966 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: 5 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -300.921898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.921898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.027026 (E_RNA) where: Base-Base interactions energy: -212.893 where: short stacking energy: -82.994 Base-Backbone interact. energy: -0.821 local terms energy: -87.313104 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -21.467 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: 6 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -281.616871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.616871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.187121 (E_RNA) where: Base-Base interactions energy: -193.141 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.417 local terms energy: -88.628611 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -279.235184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.235184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.256951 (E_RNA) where: Base-Base interactions energy: -197.724 where: short stacking energy: -71.722 Base-Backbone interact. energy: -0.354 local terms energy: -81.179280 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -11.470 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: 299 Temperature: 0.900000 Total energy: -343.579453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.579453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.850517 (E_RNA) where: Base-Base interactions energy: -248.195 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.363 local terms energy: -95.292912 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -20.976 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: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -337.128325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.128325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.196929 (E_RNA) where: Base-Base interactions energy: -242.970 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.827 local terms energy: -93.400129 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -27.712 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: 299 Temperature: 1.028571 Total energy: -310.368876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.368876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.800786 (E_RNA) where: Base-Base interactions energy: -220.599 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.666 local terms energy: -89.535086 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -20.633 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: 7 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -319.418907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.418907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.700377 (E_RNA) where: Base-Base interactions energy: -227.990 where: short stacking energy: -86.732 Base-Backbone interact. energy: -0.273 local terms energy: -91.437429 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -26.201 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: 2 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -306.486296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.486296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.636367 (E_RNA) where: Base-Base interactions energy: -213.960 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.745 local terms energy: -91.930960 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -23.190 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: 6 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -278.014242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.014242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.258157 (E_RNA) where: Base-Base interactions energy: -195.732 where: short stacking energy: -68.046 Base-Backbone interact. energy: 0.624 local terms energy: -83.150636 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -15.118 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: 5 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -284.490487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.490487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.876675 (E_RNA) where: Base-Base interactions energy: -207.553 where: short stacking energy: -77.355 Base-Backbone interact. energy: -0.986 local terms energy: -76.337358 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -16.996 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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -270.394248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.394248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.902607 (E_RNA) where: Base-Base interactions energy: -193.614 where: short stacking energy: -66.094 Base-Backbone interact. energy: -0.413 local terms energy: -76.874869 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -14.530 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -327.097681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.097681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.144688 (E_RNA) where: Base-Base interactions energy: -238.896 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.704 local terms energy: -87.545642 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -21.716 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -323.334130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.334130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.389891 (E_RNA) where: Base-Base interactions energy: -234.560 where: short stacking energy: -91.029 Base-Backbone interact. energy: 0.434 local terms energy: -89.263556 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -25.142 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: 300 Temperature: 1.028571 Total energy: -320.682744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.682744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.733346 (E_RNA) where: Base-Base interactions energy: -239.544 where: short stacking energy: -93.386 Base-Backbone interact. energy: -0.310 local terms energy: -80.879486 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -26.096 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: 3 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -292.750692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.750692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.109409 (E_RNA) where: Base-Base interactions energy: -209.451 where: short stacking energy: -82.452 Base-Backbone interact. energy: -0.880 local terms energy: -82.778423 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -13.495 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: 6 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -278.984636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.984636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.629627 (E_RNA) where: Base-Base interactions energy: -204.708 where: short stacking energy: -79.896 Base-Backbone interact. energy: 0.245 local terms energy: -75.166331 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 0.645 (S_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: 1.221429 Total energy: -286.220570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.220570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.793257 (E_RNA) where: Base-Base interactions energy: -212.960 where: short stacking energy: -70.820 Base-Backbone interact. energy: -0.193 local terms energy: -73.639860 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -8.005 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -21.199 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: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -308.103184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.103184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.264912 (E_RNA) where: Base-Base interactions energy: -217.710 where: short stacking energy: -90.929 Base-Backbone interact. energy: -0.914 local terms energy: -89.641535 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -22.621 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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -262.457415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.457415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.595232 (E_RNA) where: Base-Base interactions energy: -201.022 where: short stacking energy: -80.868 Base-Backbone interact. energy: -0.127 local terms energy: -61.446978 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -8.319 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -1.921 tors. eta vs tors. theta energy: -18.420 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: 301 Temperature: 0.900000 Total energy: -341.025690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.025690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.041357 (E_RNA) where: Base-Base interactions energy: -244.348 where: short stacking energy: -90.899 Base-Backbone interact. energy: -0.606 local terms energy: -96.087079 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -22.269 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: 4 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -332.813389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.813389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.955343 (E_RNA) where: Base-Base interactions energy: -235.725 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.579 local terms energy: -96.650988 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -27.830 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: 301 Temperature: 1.028571 Total energy: -300.497618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.497618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.943594 (E_RNA) where: Base-Base interactions energy: -213.544 where: short stacking energy: -77.816 Base-Backbone interact. energy: -0.323 local terms energy: -87.076579 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -19.897 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: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -310.468111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.468111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.512076 (E_RNA) where: Base-Base interactions energy: -213.956 where: short stacking energy: -82.924 Base-Backbone interact. energy: -0.793 local terms energy: -95.762900 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -20.699 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: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -288.662657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.662657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.818898 (E_RNA) where: Base-Base interactions energy: -208.012 where: short stacking energy: -78.852 Base-Backbone interact. energy: 1.579 local terms energy: -82.385830 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -17.867 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: 2 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -297.145289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.145289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.198450 (E_RNA) where: Base-Base interactions energy: -217.040 where: short stacking energy: -80.665 Base-Backbone interact. energy: -1.452 local terms energy: -78.706932 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -17.578 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: 5 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -294.926557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.926557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.054115 (E_RNA) where: Base-Base interactions energy: -221.720 where: short stacking energy: -78.520 Base-Backbone interact. energy: -0.850 local terms energy: -72.484043 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -17.452 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -276.191582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.191582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.250184 (E_RNA) where: Base-Base interactions energy: -207.810 where: short stacking energy: -73.390 Base-Backbone interact. energy: -0.686 local terms energy: -67.754116 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -17.745 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: 302 Temperature: 0.900000 Total energy: -334.992777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.992777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.111665 (E_RNA) where: Base-Base interactions energy: -243.265 where: short stacking energy: -86.421 Base-Backbone interact. energy: 0.346 local terms energy: -92.193055 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -21.766 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: 4 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -330.546767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.546767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.588196 (E_RNA) where: Base-Base interactions energy: -235.048 where: short stacking energy: -99.251 Base-Backbone interact. energy: -0.385 local terms energy: -95.155712 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -26.493 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: 3 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -309.677178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.677178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.061186 (E_RNA) where: Base-Base interactions energy: -215.994 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.510 local terms energy: -93.557665 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -21.055 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: 7 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -316.170938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.170938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.467104 (E_RNA) where: Base-Base interactions energy: -221.340 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.954 local terms energy: -94.173205 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -20.924 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -301.953623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.953623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.206123 (E_RNA) where: Base-Base interactions energy: -218.274 where: short stacking energy: -83.239 Base-Backbone interact. energy: -0.447 local terms energy: -83.485454 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -18.534 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: 6 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -281.528647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.528647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.781997 (E_RNA) where: Base-Base interactions energy: -214.402 where: short stacking energy: -78.213 Base-Backbone interact. energy: -0.190 local terms energy: -67.190126 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -9.736 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -18.058 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: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -275.711874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.711874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.891966 (E_RNA) where: Base-Base interactions energy: -198.229 where: short stacking energy: -81.169 Base-Backbone interact. energy: -0.380 local terms energy: -77.282695 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -19.155 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: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -269.053799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.053799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.172552 (E_RNA) where: Base-Base interactions energy: -188.449 where: short stacking energy: -68.480 Base-Backbone interact. energy: -1.253 local terms energy: -79.469888 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -16.855 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: 303 Temperature: 0.900000 Total energy: -348.127134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.127134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.129922 (E_RNA) where: Base-Base interactions energy: -253.462 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.443 local terms energy: -94.225007 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -24.542 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -314.285635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.285635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.397701 (E_RNA) where: Base-Base interactions energy: -225.075 where: short stacking energy: -80.885 Base-Backbone interact. energy: -0.102 local terms energy: -89.221067 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -18.969 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: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -324.086542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.086542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.157335 (E_RNA) where: Base-Base interactions energy: -230.805 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.783 local terms energy: -92.568483 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -24.770 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: 2 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -303.540452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.540452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.621729 (E_RNA) where: Base-Base interactions energy: -222.770 where: short stacking energy: -80.383 Base-Backbone interact. energy: 0.424 local terms energy: -81.275479 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -15.366 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: 7 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -305.695161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.695161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.782110 (E_RNA) where: Base-Base interactions energy: -217.109 where: short stacking energy: -83.493 Base-Backbone interact. energy: -0.622 local terms energy: -88.050554 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -23.018 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: 5 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -279.967903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.967903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.080598 (E_RNA) where: Base-Base interactions energy: -202.860 where: short stacking energy: -79.010 Base-Backbone interact. energy: -1.023 local terms energy: -76.197854 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -14.958 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: 6 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -285.418009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.418009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.819003 (E_RNA) where: Base-Base interactions energy: -210.833 where: short stacking energy: -74.450 Base-Backbone interact. energy: -1.033 local terms energy: -73.953261 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -19.942 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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -295.254593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.254593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.369087 (E_RNA) where: Base-Base interactions energy: -214.958 where: short stacking energy: -82.803 Base-Backbone interact. energy: -0.448 local terms energy: -79.963156 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -21.607 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: 304 Temperature: 0.900000 Total energy: -344.035944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.035944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.218302 (E_RNA) where: Base-Base interactions energy: -250.295 where: short stacking energy: -95.790 Base-Backbone interact. energy: -0.438 local terms energy: -93.484827 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -23.474 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -320.026026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.026026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.110181 (E_RNA) where: Base-Base interactions energy: -229.530 where: short stacking energy: -94.987 Base-Backbone interact. energy: 0.208 local terms energy: -90.788311 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -19.870 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: 3 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -313.149591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.149591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.234410 (E_RNA) where: Base-Base interactions energy: -219.230 where: short stacking energy: -89.954 Base-Backbone interact. energy: -0.802 local terms energy: -93.203076 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -24.218 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: 304 Temperature: 1.092857 Total energy: -317.668198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.668198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.827367 (E_RNA) where: Base-Base interactions energy: -230.810 where: short stacking energy: -90.212 Base-Backbone interact. energy: 0.133 local terms energy: -87.150162 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -20.542 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: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -312.828836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.828836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.925431 (E_RNA) where: Base-Base interactions energy: -222.982 where: short stacking energy: -83.741 Base-Backbone interact. energy: 0.166 local terms energy: -90.108990 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -20.978 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: 5 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -279.474799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.474799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.639269 (E_RNA) where: Base-Base interactions energy: -201.150 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.110 local terms energy: -78.378568 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -15.283 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: 8 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -287.150355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.150355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.612206 (E_RNA) where: Base-Base interactions energy: -201.893 where: short stacking energy: -72.324 Base-Backbone interact. energy: -0.422 local terms energy: -85.296708 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -16.311 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -263.365218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.365218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.741289 (E_RNA) where: Base-Base interactions energy: -201.550 where: short stacking energy: -61.900 Base-Backbone interact. energy: -0.933 local terms energy: -61.259091 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -11.020 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: 305 Temperature: 0.900000 Total energy: -356.282428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.282428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.389344 (E_RNA) where: Base-Base interactions energy: -258.101 where: short stacking energy: -100.835 Base-Backbone interact. energy: 0.492 local terms energy: -98.780384 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -24.011 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: 3 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -319.049894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.049894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.133381 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.489 local terms energy: -82.642121 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -22.546 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: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -321.049382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.049382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.224638 (E_RNA) where: Base-Base interactions energy: -223.563 where: short stacking energy: -85.284 Base-Backbone interact. energy: -0.942 local terms energy: -96.719120 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -22.927 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: 305 Temperature: 1.092857 Total energy: -310.711143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.711143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.758879 (E_RNA) where: Base-Base interactions energy: -219.101 where: short stacking energy: -78.881 Base-Backbone interact. energy: -0.101 local terms energy: -91.556632 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -24.046 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: 2 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -309.865976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.865976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.998271 (E_RNA) where: Base-Base interactions energy: -220.103 where: short stacking energy: -84.441 Base-Backbone interact. energy: -0.246 local terms energy: -89.649409 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -22.107 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: 5 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -291.910658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.910658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.026065 (E_RNA) where: Base-Base interactions energy: -205.541 where: short stacking energy: -76.504 Base-Backbone interact. energy: 0.681 local terms energy: -87.166084 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -14.909 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: 8 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -286.244378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.244378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.250925 (E_RNA) where: Base-Base interactions energy: -208.657 where: short stacking energy: -73.093 Base-Backbone interact. energy: -0.668 local terms energy: -76.925814 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -21.361 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: 305 Temperature: 1.350000 Total energy: -270.240777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.240777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.606208 (E_RNA) where: Base-Base interactions energy: -191.642 where: short stacking energy: -73.414 Base-Backbone interact. energy: -0.325 local terms energy: -78.638899 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -19.715 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: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -332.511355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.511355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.516001 (E_RNA) where: Base-Base interactions energy: -240.010 where: short stacking energy: -98.090 Base-Backbone interact. energy: 0.129 local terms energy: -92.634643 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -23.591 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: 1 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -344.664411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.664411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.707858 (E_RNA) where: Base-Base interactions energy: -246.833 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.274 local terms energy: -97.600989 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -24.394 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: 7 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -320.870991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.870991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.909733 (E_RNA) where: Base-Base interactions energy: -224.137 where: short stacking energy: -92.589 Base-Backbone interact. energy: 0.970 local terms energy: -97.742781 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -22.985 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: 4 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -301.579634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.579634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.869931 (E_RNA) where: Base-Base interactions energy: -218.991 where: short stacking energy: -86.647 Base-Backbone interact. energy: -0.454 local terms energy: -82.425006 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -23.817 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -300.091426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.091426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.260107 (E_RNA) where: Base-Base interactions energy: -212.211 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.739 local terms energy: -87.310361 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -19.295 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: 2 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -294.233817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.233817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.480003 (E_RNA) where: Base-Base interactions energy: -223.718 where: short stacking energy: -81.066 Base-Backbone interact. energy: -0.098 local terms energy: -70.663953 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -3.891 tors. eta vs tors. theta energy: -20.780 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: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -298.964828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.964828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.151578 (E_RNA) where: Base-Base interactions energy: -212.416 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.233 local terms energy: -86.502933 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -18.000 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: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -269.787233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.787233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.872526 (E_RNA) where: Base-Base interactions energy: -188.064 where: short stacking energy: -67.347 Base-Backbone interact. energy: -0.883 local terms energy: -80.924660 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -15.287 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -337.670511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.670511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.807833 (E_RNA) where: Base-Base interactions energy: -232.591 where: short stacking energy: -88.888 Base-Backbone interact. energy: -0.876 local terms energy: -104.341439 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -25.697 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: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -321.716560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.716560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.767478 (E_RNA) where: Base-Base interactions energy: -219.663 where: short stacking energy: -93.802 Base-Backbone interact. energy: -0.552 local terms energy: -101.552503 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -23.228 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: 1 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -329.250340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.250340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.638451 (E_RNA) where: Base-Base interactions energy: -241.670 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.234 local terms energy: -87.734362 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -23.894 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: 4 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -307.002935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.002935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.037858 (E_RNA) where: Base-Base interactions energy: -213.519 where: short stacking energy: -80.777 Base-Backbone interact. energy: -0.474 local terms energy: -93.044472 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -23.441 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: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -299.546573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.546573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.701797 (E_RNA) where: Base-Base interactions energy: -212.216 where: short stacking energy: -84.380 Base-Backbone interact. energy: -0.536 local terms energy: -86.948938 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -23.561 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: 8 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -297.614596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.614596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.727427 (E_RNA) where: Base-Base interactions energy: -214.769 where: short stacking energy: -87.213 Base-Backbone interact. energy: 0.395 local terms energy: -83.352457 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -22.123 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: 2 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -282.614195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.614195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.709229 (E_RNA) where: Base-Base interactions energy: -206.256 where: short stacking energy: -72.718 Base-Backbone interact. energy: -0.166 local terms energy: -76.287589 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -18.608 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: 307 Temperature: 1.350000 Total energy: -271.792549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.792549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.097748 (E_RNA) where: Base-Base interactions energy: -196.986 where: short stacking energy: -79.019 Base-Backbone interact. energy: 0.062 local terms energy: -75.173899 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -17.528 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: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -327.135623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.135623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.185010 (E_RNA) where: Base-Base interactions energy: -229.235 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.916 local terms energy: -97.033756 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -22.448 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: 308 Temperature: 0.964286 Total energy: -316.624680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.624680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.783345 (E_RNA) where: Base-Base interactions energy: -219.340 where: short stacking energy: -85.876 Base-Backbone interact. energy: -0.853 local terms energy: -96.590371 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -19.755 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: 1 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -334.439471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.439471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.665129 (E_RNA) where: Base-Base interactions energy: -242.840 where: short stacking energy: -93.937 Base-Backbone interact. energy: -0.493 local terms energy: -91.332349 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -18.915 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: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -313.647738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.647738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.180417 (E_RNA) where: Base-Base interactions energy: -217.333 where: short stacking energy: -89.407 Base-Backbone interact. energy: -0.631 local terms energy: -96.216129 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -22.999 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: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -299.974517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.974517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.389349 (E_RNA) where: Base-Base interactions energy: -214.833 where: short stacking energy: -84.640 Base-Backbone interact. energy: -0.012 local terms energy: -85.544542 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -18.913 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: 5 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -291.542754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.542754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.615047 (E_RNA) where: Base-Base interactions energy: -215.538 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.249 local terms energy: -75.828399 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -18.467 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: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -300.156549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.156549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.343273 (E_RNA) where: Base-Base interactions energy: -214.509 where: short stacking energy: -78.721 Base-Backbone interact. energy: -0.740 local terms energy: -85.094812 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -23.999 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: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -280.418503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.418503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.531923 (E_RNA) where: Base-Base interactions energy: -207.711 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.841 local terms energy: -71.979277 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -22.902 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: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -319.853776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.853776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.989437 (E_RNA) where: Base-Base interactions energy: -237.548 where: short stacking energy: -88.059 Base-Backbone interact. energy: -0.470 local terms energy: -81.970825 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -20.956 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: 1 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -342.019355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.019355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.050193 (E_RNA) where: Base-Base interactions energy: -245.913 where: short stacking energy: -89.299 Base-Backbone interact. energy: -0.498 local terms energy: -95.639184 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -21.762 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: 7 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -310.056232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.056232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.138587 (E_RNA) where: Base-Base interactions energy: -230.615 where: short stacking energy: -85.710 Base-Backbone interact. energy: -0.533 local terms energy: -78.991057 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -18.984 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: 4 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -299.050374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.050374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.311086 (E_RNA) where: Base-Base interactions energy: -207.486 where: short stacking energy: -83.853 Base-Backbone interact. energy: -0.394 local terms energy: -91.431618 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -22.088 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: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -308.003884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.003884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.073687 (E_RNA) where: Base-Base interactions energy: -218.950 where: short stacking energy: -84.115 Base-Backbone interact. energy: -0.604 local terms energy: -88.519957 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -19.106 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: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -296.785854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.785854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.972781 (E_RNA) where: Base-Base interactions energy: -218.691 where: short stacking energy: -83.878 Base-Backbone interact. energy: 1.716 local terms energy: -79.997582 where: bonds (distance) C4'-P energy: -7.619 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -21.806 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: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -292.214922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.214922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.338047 (E_RNA) where: Base-Base interactions energy: -209.884 where: short stacking energy: -79.549 Base-Backbone interact. energy: -0.817 local terms energy: -81.637152 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -11.102 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -21.497 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: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -298.453938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.453938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.952506 (E_RNA) where: Base-Base interactions energy: -204.680 where: short stacking energy: -80.102 Base-Backbone interact. energy: -0.834 local terms energy: -93.438627 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -25.352 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -336.673167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.673167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.775352 (E_RNA) where: Base-Base interactions energy: -249.548 where: short stacking energy: -91.829 Base-Backbone interact. energy: -0.354 local terms energy: -86.873352 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -21.056 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: 3 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -325.087375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.087375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.145694 (E_RNA) where: Base-Base interactions energy: -232.883 where: short stacking energy: -87.690 Base-Backbone interact. energy: -0.545 local terms energy: -91.717485 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -20.197 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: 7 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -312.199911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.199911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.391260 (E_RNA) where: Base-Base interactions energy: -217.064 where: short stacking energy: -87.499 Base-Backbone interact. energy: -0.454 local terms energy: -94.873549 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -23.595 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -301.847841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.847841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.197887 (E_RNA) where: Base-Base interactions energy: -212.766 where: short stacking energy: -82.805 Base-Backbone interact. energy: -0.782 local terms energy: -88.649950 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -20.911 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: 2 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -316.540995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.540995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.772506 (E_RNA) where: Base-Base interactions energy: -221.533 where: short stacking energy: -88.572 Base-Backbone interact. energy: -0.999 local terms energy: -94.239686 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -27.166 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: 8 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -288.277221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.277221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.369345 (E_RNA) where: Base-Base interactions energy: -211.815 where: short stacking energy: -76.413 Base-Backbone interact. energy: -0.405 local terms energy: -76.148994 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -19.702 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: 310 Temperature: 1.285714 Total energy: -295.428307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.428307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.480542 (E_RNA) where: Base-Base interactions energy: -209.951 where: short stacking energy: -80.078 Base-Backbone interact. energy: -0.687 local terms energy: -84.842381 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -20.480 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -272.781172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.781172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.972655 (E_RNA) where: Base-Base interactions energy: -194.724 where: short stacking energy: -75.746 Base-Backbone interact. energy: 0.198 local terms energy: -78.447264 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -20.170 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: 311 Temperature: 0.900000 Total energy: -334.386082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.386082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.609088 (E_RNA) where: Base-Base interactions energy: -242.961 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.150 local terms energy: -91.498636 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -22.606 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: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -315.912058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.912058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.059090 (E_RNA) where: Base-Base interactions energy: -223.421 where: short stacking energy: -88.201 Base-Backbone interact. energy: 1.777 local terms energy: -94.414438 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -18.854 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: 311 Temperature: 1.028571 Total energy: -303.589374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.589374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.860921 (E_RNA) where: Base-Base interactions energy: -224.843 where: short stacking energy: -94.576 Base-Backbone interact. energy: -0.659 local terms energy: -78.358875 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -20.051 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: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -326.505466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.505466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.651632 (E_RNA) where: Base-Base interactions energy: -227.341 where: short stacking energy: -94.201 Base-Backbone interact. energy: -1.198 local terms energy: -98.112586 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -27.014 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: 311 Temperature: 1.157143 Total energy: -306.784852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.784852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.971086 (E_RNA) where: Base-Base interactions energy: -211.383 where: short stacking energy: -75.154 Base-Backbone interact. energy: -0.117 local terms energy: -95.471523 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -23.249 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -298.875713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.875713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.260719 (E_RNA) where: Base-Base interactions energy: -210.434 where: short stacking energy: -78.214 Base-Backbone interact. energy: -1.328 local terms energy: -87.498959 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -21.179 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: 8 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -278.675875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.675875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.852592 (E_RNA) where: Base-Base interactions energy: -199.369 where: short stacking energy: -68.780 Base-Backbone interact. energy: -0.739 local terms energy: -78.744422 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -20.036 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: 311 Temperature: 1.350000 Total energy: -285.217086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.217086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.364772 (E_RNA) where: Base-Base interactions energy: -199.786 where: short stacking energy: -77.312 Base-Backbone interact. energy: -0.882 local terms energy: -84.696697 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -18.217 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: 312 Temperature: 0.900000 Total energy: -346.374728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.374728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.506176 (E_RNA) where: Base-Base interactions energy: -249.048 where: short stacking energy: -98.445 Base-Backbone interact. energy: -0.417 local terms energy: -97.041557 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -19.320 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: 312 Temperature: 0.964286 Total energy: -330.947383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.947383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.965454 (E_RNA) where: Base-Base interactions energy: -242.110 where: short stacking energy: -85.345 Base-Backbone interact. energy: -1.080 local terms energy: -87.775634 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -17.396 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: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -316.013546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.013546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.024475 (E_RNA) where: Base-Base interactions energy: -226.809 where: short stacking energy: -83.153 Base-Backbone interact. energy: 0.134 local terms energy: -89.349508 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -22.398 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: 7 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -298.164174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.164174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.415377 (E_RNA) where: Base-Base interactions energy: -219.813 where: short stacking energy: -83.354 Base-Backbone interact. energy: -1.095 local terms energy: -77.507367 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -20.620 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: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -307.020810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.020810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.119362 (E_RNA) where: Base-Base interactions energy: -217.659 where: short stacking energy: -83.893 Base-Backbone interact. energy: -1.324 local terms energy: -88.136519 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -23.470 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -308.072111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.072111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.117826 (E_RNA) where: Base-Base interactions energy: -215.004 where: short stacking energy: -86.114 Base-Backbone interact. energy: -0.686 local terms energy: -92.427703 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -23.842 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: 8 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -284.493047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.493047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.516346 (E_RNA) where: Base-Base interactions energy: -205.795 where: short stacking energy: -80.642 Base-Backbone interact. energy: 1.793 local terms energy: -80.514288 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -18.522 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -252.018068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.018068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.044754 (E_RNA) where: Base-Base interactions energy: -179.047 where: short stacking energy: -66.592 Base-Backbone interact. energy: -1.592 local terms energy: -71.405763 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -10.007 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -12.703 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: 313 Temperature: 0.900000 Total energy: -335.884587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.884587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.061497 (E_RNA) where: Base-Base interactions energy: -244.647 where: short stacking energy: -101.800 Base-Backbone interact. energy: -0.274 local terms energy: -91.139895 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -23.938 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: 3 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -313.072236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.072236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.092409 (E_RNA) where: Base-Base interactions energy: -224.117 where: short stacking energy: -86.754 Base-Backbone interact. energy: -0.214 local terms energy: -88.761129 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -21.633 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: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -308.849590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.849590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.872828 (E_RNA) where: Base-Base interactions energy: -216.343 where: short stacking energy: -80.244 Base-Backbone interact. energy: -0.759 local terms energy: -91.771300 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -21.310 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: 5 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -311.553364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.553364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.637852 (E_RNA) where: Base-Base interactions energy: -226.069 where: short stacking energy: -86.365 Base-Backbone interact. energy: -1.022 local terms energy: -84.547331 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -20.306 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: 313 Temperature: 1.157143 Total energy: -284.296536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.296536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.509431 (E_RNA) where: Base-Base interactions energy: -202.876 where: short stacking energy: -73.632 Base-Backbone interact. energy: -0.352 local terms energy: -81.280937 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -16.882 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -288.045873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.045873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.069702 (E_RNA) where: Base-Base interactions energy: -209.181 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.319 local terms energy: -78.569340 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -19.223 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -299.156835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.156835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.439660 (E_RNA) where: Base-Base interactions energy: -211.926 where: short stacking energy: -79.597 Base-Backbone interact. energy: 0.754 local terms energy: -88.267782 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -26.261 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -260.090632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.090632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.302296 (E_RNA) where: Base-Base interactions energy: -184.291 where: short stacking energy: -62.589 Base-Backbone interact. energy: -0.593 local terms energy: -75.418236 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -18.332 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: 314 Temperature: 0.900000 Total energy: -343.550986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.550986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.766617 (E_RNA) where: Base-Base interactions energy: -246.021 where: short stacking energy: -97.645 Base-Backbone interact. energy: 1.026 local terms energy: -98.772086 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -25.495 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: 314 Temperature: 0.964286 Total energy: -318.829584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.829584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.973341 (E_RNA) where: Base-Base interactions energy: -228.705 where: short stacking energy: -87.678 Base-Backbone interact. energy: -1.104 local terms energy: -89.164256 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -22.671 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: 5 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -325.691166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.691166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.694999 (E_RNA) where: Base-Base interactions energy: -236.443 where: short stacking energy: -91.777 Base-Backbone interact. energy: -0.524 local terms energy: -88.727207 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -21.861 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: 2 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -305.019751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.019751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.039157 (E_RNA) where: Base-Base interactions energy: -223.366 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.744 local terms energy: -80.928598 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -21.320 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: 7 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -284.166504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.166504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.209724 (E_RNA) where: Base-Base interactions energy: -207.983 where: short stacking energy: -80.783 Base-Backbone interact. energy: -0.555 local terms energy: -75.671121 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -16.457 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: 8 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -281.667193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.667193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.681449 (E_RNA) where: Base-Base interactions energy: -200.708 where: short stacking energy: -83.733 Base-Backbone interact. energy: 0.435 local terms energy: -81.408154 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -17.537 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: 4 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -297.711969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.711969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.929425 (E_RNA) where: Base-Base interactions energy: -210.099 where: short stacking energy: -77.680 Base-Backbone interact. energy: -0.392 local terms energy: -87.438754 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -21.315 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -259.772635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.772635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.942534 (E_RNA) where: Base-Base interactions energy: -187.229 where: short stacking energy: -65.839 Base-Backbone interact. energy: -0.439 local terms energy: -72.274451 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -12.969 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: 315 Temperature: 0.900000 Total energy: -354.808847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.808847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.825416 (E_RNA) where: Base-Base interactions energy: -248.288 where: short stacking energy: -101.448 Base-Backbone interact. energy: -0.868 local terms energy: -105.669785 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -25.121 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: 5 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -335.085309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.085309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.192580 (E_RNA) where: Base-Base interactions energy: -240.843 where: short stacking energy: -91.834 Base-Backbone interact. energy: 1.144 local terms energy: -95.493071 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -21.336 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: 3 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -315.446571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.446571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.455410 (E_RNA) where: Base-Base interactions energy: -223.522 where: short stacking energy: -85.284 Base-Backbone interact. energy: -1.579 local terms energy: -90.354386 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -20.189 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: 7 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -300.886157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.886157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.155161 (E_RNA) where: Base-Base interactions energy: -225.157 where: short stacking energy: -94.978 Base-Backbone interact. energy: -0.247 local terms energy: -75.750527 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -18.908 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: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -285.090844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.090844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.284589 (E_RNA) where: Base-Base interactions energy: -201.413 where: short stacking energy: -72.684 Base-Backbone interact. energy: 0.220 local terms energy: -84.091649 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -13.587 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -286.880852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.880852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.033140 (E_RNA) where: Base-Base interactions energy: -205.812 where: short stacking energy: -78.151 Base-Backbone interact. energy: -0.633 local terms energy: -80.588746 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -15.883 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: 8 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -303.119233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.119233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.470911 (E_RNA) where: Base-Base interactions energy: -215.955 where: short stacking energy: -83.474 Base-Backbone interact. energy: -0.562 local terms energy: -86.953746 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -22.468 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: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -254.430438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.430438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.531906 (E_RNA) where: Base-Base interactions energy: -188.310 where: short stacking energy: -63.374 Base-Backbone interact. energy: 0.242 local terms energy: -66.463492 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -14.700 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: 316 Temperature: 0.900000 Total energy: -344.168329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.168329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.308453 (E_RNA) where: Base-Base interactions energy: -241.052 where: short stacking energy: -92.555 Base-Backbone interact. energy: -0.288 local terms energy: -102.968849 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -25.670 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -329.086797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.086797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.327189 (E_RNA) where: Base-Base interactions energy: -232.156 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.473 local terms energy: -96.697950 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -21.316 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: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -314.387794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.387794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.626826 (E_RNA) where: Base-Base interactions energy: -230.144 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.624 local terms energy: -83.859107 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -11.292 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -23.539 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -305.390822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.390822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.448753 (E_RNA) where: Base-Base interactions energy: -212.629 where: short stacking energy: -82.440 Base-Backbone interact. energy: -0.469 local terms energy: -92.350952 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -20.862 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: 4 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -295.323314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.323314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.404926 (E_RNA) where: Base-Base interactions energy: -207.295 where: short stacking energy: -83.033 Base-Backbone interact. energy: -0.328 local terms energy: -87.782078 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -17.235 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: 2 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -288.293798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.293798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.580161 (E_RNA) where: Base-Base interactions energy: -202.911 where: short stacking energy: -74.244 Base-Backbone interact. energy: -1.710 local terms energy: -83.958978 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -18.496 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: 8 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -297.306247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.306247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.369989 (E_RNA) where: Base-Base interactions energy: -209.176 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.542 local terms energy: -87.652158 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -19.352 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: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -267.874438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.874438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.118391 (E_RNA) where: Base-Base interactions energy: -198.579 where: short stacking energy: -78.189 Base-Backbone interact. energy: 0.450 local terms energy: -69.989097 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -15.358 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: 317 Temperature: 0.900000 Total energy: -351.612934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.612934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.628563 (E_RNA) where: Base-Base interactions energy: -254.325 where: short stacking energy: -99.046 Base-Backbone interact. energy: 2.213 local terms energy: -99.516306 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -25.811 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: 5 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -326.367098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.367098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.367098 (E_RNA) where: Base-Base interactions energy: -235.423 where: short stacking energy: -86.648 Base-Backbone interact. energy: -0.952 local terms energy: -89.992431 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -306.841911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.841911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.923383 (E_RNA) where: Base-Base interactions energy: -222.452 where: short stacking energy: -80.651 Base-Backbone interact. energy: -0.929 local terms energy: -83.542440 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -18.436 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: 4 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -312.895962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.895962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.909916 (E_RNA) where: Base-Base interactions energy: -234.162 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.887 local terms energy: -77.861277 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -20.308 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: 3 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -293.161894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.161894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.996099 (E_RNA) where: Base-Base interactions energy: -200.949 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.444 local terms energy: -92.602625 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -22.151 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -284.481801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.481801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.676099 (E_RNA) where: Base-Base interactions energy: -206.445 where: short stacking energy: -74.731 Base-Backbone interact. energy: -0.169 local terms energy: -78.061744 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -18.104 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: 2 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -294.554338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.554338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.974673 (E_RNA) where: Base-Base interactions energy: -227.607 where: short stacking energy: -89.804 Base-Backbone interact. energy: -0.792 local terms energy: -66.576071 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -22.613 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: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -276.670198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.670198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.788412 (E_RNA) where: Base-Base interactions energy: -207.498 where: short stacking energy: -76.273 Base-Backbone interact. energy: -1.167 local terms energy: -68.123078 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -11.398 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: 318 Temperature: 0.900000 Total energy: -340.811664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.811664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850600 (E_RNA) where: Base-Base interactions energy: -252.664 where: short stacking energy: -95.943 Base-Backbone interact. energy: 0.460 local terms energy: -88.646784 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -22.960 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: 5 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -322.819612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.819612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.003652 (E_RNA) where: Base-Base interactions energy: -234.367 where: short stacking energy: -83.979 Base-Backbone interact. energy: -1.350 local terms energy: -87.286609 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -19.196 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: 4 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -314.143752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.143752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.213871 (E_RNA) where: Base-Base interactions energy: -232.203 where: short stacking energy: -87.986 Base-Backbone interact. energy: -1.096 local terms energy: -80.914217 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -19.988 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: 7 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -303.261849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.261849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.356494 (E_RNA) where: Base-Base interactions energy: -213.598 where: short stacking energy: -75.995 Base-Backbone interact. energy: -1.054 local terms energy: -88.704493 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -19.089 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: 8 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -301.759851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.759851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.999692 (E_RNA) where: Base-Base interactions energy: -207.721 where: short stacking energy: -75.680 Base-Backbone interact. energy: -1.083 local terms energy: -93.195587 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -19.240 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: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -284.309159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.309159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.347741 (E_RNA) where: Base-Base interactions energy: -203.759 where: short stacking energy: -78.055 Base-Backbone interact. energy: -1.583 local terms energy: -79.005839 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -21.530 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: 6 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -298.835761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.835761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.835761 (E_RNA) where: Base-Base interactions energy: -219.373 where: short stacking energy: -82.476 Base-Backbone interact. energy: -0.959 local terms energy: -78.504302 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -21.282 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: 318 Temperature: 1.350000 Total energy: -287.338416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.338416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.444173 (E_RNA) where: Base-Base interactions energy: -206.261 where: short stacking energy: -79.940 Base-Backbone interact. energy: -0.474 local terms energy: -80.708933 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -20.645 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -345.120315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.120315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.239642 (E_RNA) where: Base-Base interactions energy: -246.564 where: short stacking energy: -96.241 Base-Backbone interact. energy: -0.503 local terms energy: -98.172989 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -26.330 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: 4 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -335.492467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.492467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.500805 (E_RNA) where: Base-Base interactions energy: -240.988 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.385 local terms energy: -94.128672 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -21.964 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: 5 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -313.861630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.861630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.028207 (E_RNA) where: Base-Base interactions energy: -226.709 where: short stacking energy: -87.858 Base-Backbone interact. energy: 1.106 local terms energy: -88.424999 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -15.558 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: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -326.505413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.505413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.576897 (E_RNA) where: Base-Base interactions energy: -235.997 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.609 local terms energy: -89.970613 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -20.738 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: 8 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -296.135878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.135878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.265215 (E_RNA) where: Base-Base interactions energy: -218.715 where: short stacking energy: -80.389 Base-Backbone interact. energy: 0.482 local terms energy: -78.032872 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -19.897 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: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -294.929407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.929407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.072860 (E_RNA) where: Base-Base interactions energy: -212.533 where: short stacking energy: -92.097 Base-Backbone interact. energy: -0.196 local terms energy: -82.343528 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -24.494 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: 6 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -293.075790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.075790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.252119 (E_RNA) where: Base-Base interactions energy: -214.912 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.260 local terms energy: -78.080717 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -18.769 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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -266.730166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.730166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.986060 (E_RNA) where: Base-Base interactions energy: -195.270 where: short stacking energy: -72.237 Base-Backbone interact. energy: -0.307 local terms energy: -71.408631 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -18.902 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -341.104280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.104280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.341474 (E_RNA) where: Base-Base interactions energy: -247.728 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.058 local terms energy: -93.555754 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -22.877 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: 4 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -324.592006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.592006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.594553 (E_RNA) where: Base-Base interactions energy: -232.957 where: short stacking energy: -92.725 Base-Backbone interact. energy: -0.633 local terms energy: -91.003994 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -23.970 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: 5 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -321.698470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.698470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.752276 (E_RNA) where: Base-Base interactions energy: -234.376 where: short stacking energy: -91.128 Base-Backbone interact. energy: -1.097 local terms energy: -86.279172 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -19.860 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: 7 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -308.948992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.948992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.986689 (E_RNA) where: Base-Base interactions energy: -224.194 where: short stacking energy: -82.075 Base-Backbone interact. energy: -0.402 local terms energy: -84.391320 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -21.405 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: 3 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -298.970545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.970545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.120415 (E_RNA) where: Base-Base interactions energy: -215.743 where: short stacking energy: -88.385 Base-Backbone interact. energy: -0.554 local terms energy: -82.823630 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -19.397 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: 8 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -293.684172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.684172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.837549 (E_RNA) where: Base-Base interactions energy: -210.159 where: short stacking energy: -83.946 Base-Backbone interact. energy: -0.926 local terms energy: -82.752533 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -19.853 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: 2 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -276.508483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.508483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.677220 (E_RNA) where: Base-Base interactions energy: -208.323 where: short stacking energy: -78.225 Base-Backbone interact. energy: -0.523 local terms energy: -67.831838 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: -13.955 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: 320 Temperature: 1.350000 Total energy: -296.241176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.241176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.369110 (E_RNA) where: Base-Base interactions energy: -208.526 where: short stacking energy: -78.825 Base-Backbone interact. energy: -1.390 local terms energy: -86.452555 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -18.229 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: 321 Temperature: 0.900000 Total energy: -341.040303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.040303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.250841 (E_RNA) where: Base-Base interactions energy: -243.400 where: short stacking energy: -93.269 Base-Backbone interact. energy: 0.191 local terms energy: -98.041896 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -23.116 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: 5 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -317.913130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.913130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.999559 (E_RNA) where: Base-Base interactions energy: -224.483 where: short stacking energy: -85.019 Base-Backbone interact. energy: -0.084 local terms energy: -93.432824 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -20.205 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: 4 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -319.179066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.179066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.348504 (E_RNA) where: Base-Base interactions energy: -231.238 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.208 local terms energy: -87.903324 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -22.137 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: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -318.756291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.756291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.853587 (E_RNA) where: Base-Base interactions energy: -229.471 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.620 local terms energy: -88.762843 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -22.160 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: 3 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -310.679024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.679024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.707561 (E_RNA) where: Base-Base interactions energy: -217.704 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.687 local terms energy: -92.316939 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -22.303 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: 8 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -287.302407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.302407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.355140 (E_RNA) where: Base-Base interactions energy: -205.603 where: short stacking energy: -71.823 Base-Backbone interact. energy: -0.854 local terms energy: -80.897918 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -17.581 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: 2 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -290.646963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.646963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.760191 (E_RNA) where: Base-Base interactions energy: -204.665 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.293 local terms energy: -85.802328 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -23.370 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: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -264.149097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.149097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.212282 (E_RNA) where: Base-Base interactions energy: -191.583 where: short stacking energy: -67.529 Base-Backbone interact. energy: -0.488 local terms energy: -72.140750 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -16.599 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: 322 Temperature: 0.900000 Total energy: -333.850219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.850219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.945638 (E_RNA) where: Base-Base interactions energy: -251.663 where: short stacking energy: -94.281 Base-Backbone interact. energy: 2.672 local terms energy: -84.954158 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -20.999 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: 5 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -318.105076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.105076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.219789 (E_RNA) where: Base-Base interactions energy: -225.718 where: short stacking energy: -81.870 Base-Backbone interact. energy: -0.316 local terms energy: -92.185603 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -20.237 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: 7 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -330.033817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.033817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.091221 (E_RNA) where: Base-Base interactions energy: -234.973 where: short stacking energy: -100.217 Base-Backbone interact. energy: 0.821 local terms energy: -95.939326 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -24.122 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: 322 Temperature: 1.092857 Total energy: -321.137684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.137684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.154336 (E_RNA) where: Base-Base interactions energy: -239.698 where: short stacking energy: -93.361 Base-Backbone interact. energy: 1.556 local terms energy: -83.012626 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -23.250 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: 8 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -287.502330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.502330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.708977 (E_RNA) where: Base-Base interactions energy: -202.940 where: short stacking energy: -72.317 Base-Backbone interact. energy: -1.070 local terms energy: -83.699780 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -17.227 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -292.366996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.366996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.519391 (E_RNA) where: Base-Base interactions energy: -223.242 where: short stacking energy: -84.242 Base-Backbone interact. energy: -0.601 local terms energy: -68.677147 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -15.395 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: 322 Temperature: 1.285714 Total energy: -277.096487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.096487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.489550 (E_RNA) where: Base-Base interactions energy: -197.961 where: short stacking energy: -73.643 Base-Backbone interact. energy: -1.238 local terms energy: -78.290401 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -15.693 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -251.203012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.203012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.471952 (E_RNA) where: Base-Base interactions energy: -185.112 where: short stacking energy: -66.031 Base-Backbone interact. energy: -0.532 local terms energy: -65.827860 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -9.267 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: 323 Temperature: 0.900000 Total energy: -343.975001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.975001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.365918 (E_RNA) where: Base-Base interactions energy: -250.994 where: short stacking energy: -99.470 Base-Backbone interact. energy: 1.459 local terms energy: -94.831664 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -22.600 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: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -322.499365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.499365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.507979 (E_RNA) where: Base-Base interactions energy: -227.515 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.415 local terms energy: -94.577800 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -26.965 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: 5 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -329.123464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.123464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.223862 (E_RNA) where: Base-Base interactions energy: -243.943 where: short stacking energy: -88.287 Base-Backbone interact. energy: -0.186 local terms energy: -85.095352 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -19.010 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: 4 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -319.266167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.266167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.277578 (E_RNA) where: Base-Base interactions energy: -226.143 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.190 local terms energy: -92.944543 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -20.709 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: 8 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -303.981705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.981705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.166794 (E_RNA) where: Base-Base interactions energy: -219.371 where: short stacking energy: -88.548 Base-Backbone interact. energy: -0.490 local terms energy: -84.305580 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -20.454 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: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -299.475501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.475501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.731290 (E_RNA) where: Base-Base interactions energy: -213.720 where: short stacking energy: -82.755 Base-Backbone interact. energy: 0.314 local terms energy: -86.325098 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -20.794 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -271.907524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.907524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.020370 (E_RNA) where: Base-Base interactions energy: -197.852 where: short stacking energy: -76.346 Base-Backbone interact. energy: -0.507 local terms energy: -73.661460 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -12.585 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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -258.070726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.070726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.198393 (E_RNA) where: Base-Base interactions energy: -180.495 where: short stacking energy: -70.679 Base-Backbone interact. energy: -0.420 local terms energy: -77.283978 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -16.955 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: 324 Temperature: 0.900000 Total energy: -334.598450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.598450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604171 (E_RNA) where: Base-Base interactions energy: -247.483 where: short stacking energy: -95.454 Base-Backbone interact. energy: 2.003 local terms energy: -89.124872 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -20.479 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: 7 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -317.064624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.064624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.254019 (E_RNA) where: Base-Base interactions energy: -236.038 where: short stacking energy: -87.241 Base-Backbone interact. energy: -0.428 local terms energy: -80.787142 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -20.064 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: 4 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -328.584186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.584186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.626236 (E_RNA) where: Base-Base interactions energy: -234.985 where: short stacking energy: -89.232 Base-Backbone interact. energy: 1.220 local terms energy: -94.861583 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -24.052 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: 5 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -319.497789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.497789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.607736 (E_RNA) where: Base-Base interactions energy: -233.218 where: short stacking energy: -92.280 Base-Backbone interact. energy: -0.624 local terms energy: -85.765441 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -20.910 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: 8 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -300.858635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.858635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.141001 (E_RNA) where: Base-Base interactions energy: -217.564 where: short stacking energy: -85.375 Base-Backbone interact. energy: 0.484 local terms energy: -84.060750 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -21.969 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: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -288.577365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.577365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.722545 (E_RNA) where: Base-Base interactions energy: -203.390 where: short stacking energy: -75.468 Base-Backbone interact. energy: -0.400 local terms energy: -84.932649 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -19.623 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: 6 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -262.961615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.961615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.227578 (E_RNA) where: Base-Base interactions energy: -198.740 where: short stacking energy: -74.051 Base-Backbone interact. energy: -0.274 local terms energy: -64.213342 where: bonds (distance) C4'-P energy: -4.800 bonds (distance) P-C4' energy: -10.466 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -17.785 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -262.187928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.187928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.292801 (E_RNA) where: Base-Base interactions energy: -190.743 where: short stacking energy: -70.997 Base-Backbone interact. energy: -0.550 local terms energy: -70.999849 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -11.234 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: 325 Temperature: 0.900000 Total energy: -342.235236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.235236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.594127 (E_RNA) where: Base-Base interactions energy: -253.498 where: short stacking energy: -99.825 Base-Backbone interact. energy: -0.395 local terms energy: -88.700747 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -24.067 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: 4 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -338.956030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.956030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.093257 (E_RNA) where: Base-Base interactions energy: -242.890 where: short stacking energy: -92.722 Base-Backbone interact. energy: -0.192 local terms energy: -96.011572 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -24.206 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: 7 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -328.413793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.413793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.523597 (E_RNA) where: Base-Base interactions energy: -235.639 where: short stacking energy: -89.748 Base-Backbone interact. energy: -0.806 local terms energy: -92.079058 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -19.855 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: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -301.809909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.809909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.028840 (E_RNA) where: Base-Base interactions energy: -219.044 where: short stacking energy: -84.090 Base-Backbone interact. energy: 0.024 local terms energy: -83.008473 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -17.378 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -281.322854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.322854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.581584 (E_RNA) where: Base-Base interactions energy: -208.275 where: short stacking energy: -78.790 Base-Backbone interact. energy: -0.443 local terms energy: -72.863883 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -13.081 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: 6 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -268.929242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.929242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.138293 (E_RNA) where: Base-Base interactions energy: -200.267 where: short stacking energy: -71.712 Base-Backbone interact. energy: -1.925 local terms energy: -66.946187 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -4.896 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -15.340 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: 2 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -276.489854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.489854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.707623 (E_RNA) where: Base-Base interactions energy: -202.530 where: short stacking energy: -75.045 Base-Backbone interact. energy: 0.699 local terms energy: -74.876686 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -13.905 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: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -273.254739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.254739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.529902 (E_RNA) where: Base-Base interactions energy: -211.817 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.595 local terms energy: -61.117890 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -6.400 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -16.806 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: 326 Temperature: 0.900000 Total energy: -353.287274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.287274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.319447 (E_RNA) where: Base-Base interactions energy: -256.920 where: short stacking energy: -95.839 Base-Backbone interact. energy: -0.271 local terms energy: -96.128030 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -22.042 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: 4 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -332.519255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.519255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.733710 (E_RNA) where: Base-Base interactions energy: -238.518 where: short stacking energy: -90.479 Base-Backbone interact. energy: -0.784 local terms energy: -93.431800 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -25.651 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: 7 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -327.820957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.820957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.881381 (E_RNA) where: Base-Base interactions energy: -237.462 where: short stacking energy: -90.716 Base-Backbone interact. energy: 1.753 local terms energy: -92.171957 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -24.558 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: 326 Temperature: 1.092857 Total energy: -301.361307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.361307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.715112 (E_RNA) where: Base-Base interactions energy: -217.525 where: short stacking energy: -76.741 Base-Backbone interact. energy: -0.718 local terms energy: -83.472905 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -16.442 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: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -292.611547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.611547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.067773 (E_RNA) where: Base-Base interactions energy: -209.793 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.448 local terms energy: -82.826541 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -16.439 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -284.093856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.093856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.641356 (E_RNA) where: Base-Base interactions energy: -203.323 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.484 local terms energy: -80.834057 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -19.500 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: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -274.835847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.835847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.525060 (E_RNA) where: Base-Base interactions energy: -189.508 where: short stacking energy: -67.710 Base-Backbone interact. energy: -1.293 local terms energy: -84.723975 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -15.683 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -266.059735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.059735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.257105 (E_RNA) where: Base-Base interactions energy: -193.531 where: short stacking energy: -70.182 Base-Backbone interact. energy: -0.808 local terms energy: -71.918495 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -16.068 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: 327 Temperature: 0.900000 Total energy: -344.710980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.710980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.745585 (E_RNA) where: Base-Base interactions energy: -259.634 where: short stacking energy: -101.043 Base-Backbone interact. energy: 1.377 local terms energy: -86.488238 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -24.622 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: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -320.087180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.087180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.313673 (E_RNA) where: Base-Base interactions energy: -230.352 where: short stacking energy: -86.797 Base-Backbone interact. energy: 0.968 local terms energy: -90.929295 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -23.267 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: 4 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -330.697048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.697048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.875377 (E_RNA) where: Base-Base interactions energy: -242.997 where: short stacking energy: -97.818 Base-Backbone interact. energy: -1.329 local terms energy: -86.549404 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -23.776 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: 5 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -297.992523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.992523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.201944 (E_RNA) where: Base-Base interactions energy: -213.014 where: short stacking energy: -70.574 Base-Backbone interact. energy: -0.305 local terms energy: -84.882722 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -19.122 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: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -283.443927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.443927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.781569 (E_RNA) where: Base-Base interactions energy: -207.005 where: short stacking energy: -76.717 Base-Backbone interact. energy: 1.333 local terms energy: -78.109459 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -16.913 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: 327 Temperature: 1.221429 Total energy: -296.343679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.343679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.484123 (E_RNA) where: Base-Base interactions energy: -213.462 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.306 local terms energy: -82.715952 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -18.206 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: 3 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -271.035711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.035711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.361480 (E_RNA) where: Base-Base interactions energy: -187.929 where: short stacking energy: -67.545 Base-Backbone interact. energy: 0.704 local terms energy: -84.136151 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -22.124 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: 327 Temperature: 1.350000 Total energy: -284.829963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.829963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.214810 (E_RNA) where: Base-Base interactions energy: -207.330 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.124 local terms energy: -77.761149 where: bonds (distance) C4'-P energy: -7.383 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -21.115 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -337.367681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.367681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.415768 (E_RNA) where: Base-Base interactions energy: -243.682 where: short stacking energy: -89.769 Base-Backbone interact. energy: -0.114 local terms energy: -93.619260 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -24.767 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: 1 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -345.307666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.307666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.419075 (E_RNA) where: Base-Base interactions energy: -242.746 where: short stacking energy: -92.976 Base-Backbone interact. energy: -0.547 local terms energy: -102.126619 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -26.506 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: 5 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -305.072380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.072380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.081854 (E_RNA) where: Base-Base interactions energy: -213.179 where: short stacking energy: -83.242 Base-Backbone interact. energy: -0.719 local terms energy: -91.183989 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -18.415 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: 4 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -314.500582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.500582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.773677 (E_RNA) where: Base-Base interactions energy: -219.937 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.500 local terms energy: -94.336109 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -22.180 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: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -314.069261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.069261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.106343 (E_RNA) where: Base-Base interactions energy: -225.100 where: short stacking energy: -79.752 Base-Backbone interact. energy: -0.391 local terms energy: -88.614597 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -20.625 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: 6 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -283.077702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.077702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.095105 (E_RNA) where: Base-Base interactions energy: -208.573 where: short stacking energy: -74.219 Base-Backbone interact. energy: -0.589 local terms energy: -73.932635 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -13.311 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -293.564790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.564790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.112153 (E_RNA) where: Base-Base interactions energy: -215.945 where: short stacking energy: -82.990 Base-Backbone interact. energy: -1.334 local terms energy: -76.833648 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.547 (S_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: 328 Temperature: 1.350000 Total energy: -272.364250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.364250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.494342 (E_RNA) where: Base-Base interactions energy: -195.829 where: short stacking energy: -66.435 Base-Backbone interact. energy: -0.721 local terms energy: -75.944834 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -17.829 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: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -338.473665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.473665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.537505 (E_RNA) where: Base-Base interactions energy: -244.536 where: short stacking energy: -92.054 Base-Backbone interact. energy: -0.294 local terms energy: -93.707317 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -22.072 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: 1 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -330.178905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.178905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.340044 (E_RNA) where: Base-Base interactions energy: -238.679 where: short stacking energy: -94.873 Base-Backbone interact. energy: 1.450 local terms energy: -93.111319 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -24.905 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: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -295.708768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.708768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.022085 (E_RNA) where: Base-Base interactions energy: -210.045 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.233 local terms energy: -85.744256 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -19.532 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: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -306.311056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.311056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.424381 (E_RNA) where: Base-Base interactions energy: -228.042 where: short stacking energy: -87.387 Base-Backbone interact. energy: 0.035 local terms energy: -78.417173 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -20.812 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: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -298.627772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.627772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.733739 (E_RNA) where: Base-Base interactions energy: -217.478 where: short stacking energy: -84.166 Base-Backbone interact. energy: -0.055 local terms energy: -81.200576 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -20.840 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: 2 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -295.373662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.373662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.537137 (E_RNA) where: Base-Base interactions energy: -210.516 where: short stacking energy: -85.023 Base-Backbone interact. energy: -0.286 local terms energy: -84.735542 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -23.737 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: 6 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -279.785138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.785138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.832560 (E_RNA) where: Base-Base interactions energy: -209.238 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.491 local terms energy: -70.103402 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -20.153 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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -280.704875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.704875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.950050 (E_RNA) where: Base-Base interactions energy: -200.803 where: short stacking energy: -75.609 Base-Backbone interact. energy: 0.312 local terms energy: -80.459376 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -14.622 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: 330 Temperature: 0.900000 Total energy: -346.102640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.102640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.133942 (E_RNA) where: Base-Base interactions energy: -248.660 where: short stacking energy: -101.659 Base-Backbone interact. energy: 0.326 local terms energy: -97.800208 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -25.209 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: 330 Temperature: 0.964286 Total energy: -333.161218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.161218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.230729 (E_RNA) where: Base-Base interactions energy: -236.200 where: short stacking energy: -93.358 Base-Backbone interact. energy: -0.340 local terms energy: -96.690905 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -24.319 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: 8 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -323.729329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.729329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.887069 (E_RNA) where: Base-Base interactions energy: -230.993 where: short stacking energy: -85.762 Base-Backbone interact. energy: -0.463 local terms energy: -92.430985 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -23.561 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: 5 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -304.485747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.485747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.522101 (E_RNA) where: Base-Base interactions energy: -224.227 where: short stacking energy: -89.228 Base-Backbone interact. energy: -0.265 local terms energy: -80.029728 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -21.808 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: 4 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -313.666075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.666075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.671451 (E_RNA) where: Base-Base interactions energy: -223.222 where: short stacking energy: -78.607 Base-Backbone interact. energy: -1.478 local terms energy: -88.971589 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -21.032 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: 2 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -282.848427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.848427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.098772 (E_RNA) where: Base-Base interactions energy: -205.718 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.747 local terms energy: -76.633363 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -14.904 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: 3 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -276.544369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.544369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.828202 (E_RNA) where: Base-Base interactions energy: -193.253 where: short stacking energy: -70.279 Base-Backbone interact. energy: -0.606 local terms energy: -82.969091 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -19.671 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -253.288591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.288591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.600220 (E_RNA) where: Base-Base interactions energy: -191.834 where: short stacking energy: -65.081 Base-Backbone interact. energy: 0.677 local terms energy: -62.442730 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -15.638 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: 331 Temperature: 0.900000 Total energy: -344.611916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.611916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.740408 (E_RNA) where: Base-Base interactions energy: -243.142 where: short stacking energy: -100.322 Base-Backbone interact. energy: -0.750 local terms energy: -100.848130 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -24.938 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: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -323.619214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.619214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.619214 (E_RNA) where: Base-Base interactions energy: -231.963 where: short stacking energy: -85.629 Base-Backbone interact. energy: -0.627 local terms energy: -91.029374 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -321.783812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.783812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.783812 (E_RNA) where: Base-Base interactions energy: -226.700 where: short stacking energy: -93.784 Base-Backbone interact. energy: -0.654 local terms energy: -94.429757 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -318.193349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.193349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.199957 (E_RNA) where: Base-Base interactions energy: -232.231 where: short stacking energy: -88.489 Base-Backbone interact. energy: -0.628 local terms energy: -85.340536 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -23.744 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: 5 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -292.584001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.584001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.795961 (E_RNA) where: Base-Base interactions energy: -202.175 where: short stacking energy: -81.167 Base-Backbone interact. energy: -0.630 local terms energy: -89.991513 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -19.276 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: 331 Temperature: 1.221429 Total energy: -274.368831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.368831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.568578 (E_RNA) where: Base-Base interactions energy: -196.271 where: short stacking energy: -78.356 Base-Backbone interact. energy: 0.345 local terms energy: -78.642954 where: bonds (distance) C4'-P energy: -7.815 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -15.560 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: 2 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -274.455268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.455268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.471277 (E_RNA) where: Base-Base interactions energy: -205.116 where: short stacking energy: -67.320 Base-Backbone interact. energy: 0.823 local terms energy: -70.177486 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -12.588 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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -265.491359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.491359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.606552 (E_RNA) where: Base-Base interactions energy: -189.364 where: short stacking energy: -64.678 Base-Backbone interact. energy: -0.939 local terms energy: -75.302986 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -15.488 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: 332 Temperature: 0.900000 Total energy: -351.995405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.995405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.184136 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -102.788 Base-Backbone interact. energy: 1.414 local terms energy: -103.735723 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -26.118 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: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -322.290033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.290033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.347869 (E_RNA) where: Base-Base interactions energy: -221.814 where: short stacking energy: -90.529 Base-Backbone interact. energy: 2.234 local terms energy: -102.767235 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -24.582 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: 7 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -310.841631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.841631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.905993 (E_RNA) where: Base-Base interactions energy: -221.151 where: short stacking energy: -84.768 Base-Backbone interact. energy: -0.377 local terms energy: -89.377854 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -17.752 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: 4 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -309.804996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.804996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.851819 (E_RNA) where: Base-Base interactions energy: -221.701 where: short stacking energy: -84.693 Base-Backbone interact. energy: -0.358 local terms energy: -87.792394 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -23.292 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: 5 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -296.891689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.891689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.997383 (E_RNA) where: Base-Base interactions energy: -220.092 where: short stacking energy: -86.557 Base-Backbone interact. energy: -0.365 local terms energy: -76.540163 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -23.493 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: 332 Temperature: 1.221429 Total energy: -286.738927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.738927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.866627 (E_RNA) where: Base-Base interactions energy: -213.899 where: short stacking energy: -80.559 Base-Backbone interact. energy: -0.524 local terms energy: -72.443273 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -16.268 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: 2 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -268.370820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.370820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.491894 (E_RNA) where: Base-Base interactions energy: -201.676 where: short stacking energy: -73.375 Base-Backbone interact. energy: -0.896 local terms energy: -65.920598 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -13.592 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -256.434916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.434916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.546466 (E_RNA) where: Base-Base interactions energy: -188.388 where: short stacking energy: -62.728 Base-Backbone interact. energy: 0.823 local terms energy: -68.981609 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -7.748 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -14.246 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: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -341.353823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.353823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.353823 (E_RNA) where: Base-Base interactions energy: -238.301 where: short stacking energy: -101.820 Base-Backbone interact. energy: -1.571 local terms energy: -101.481873 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -325.867313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.867313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.936765 (E_RNA) where: Base-Base interactions energy: -230.557 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.727 local terms energy: -94.652746 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -23.641 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: 333 Temperature: 1.028571 Total energy: -313.201035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.201035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.616776 (E_RNA) where: Base-Base interactions energy: -217.169 where: short stacking energy: -87.575 Base-Backbone interact. energy: -1.431 local terms energy: -95.016817 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -20.003 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -303.050087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.050087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.092397 (E_RNA) where: Base-Base interactions energy: -210.999 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.566 local terms energy: -91.527518 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -19.109 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: 4 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -299.518851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.518851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.518851 (E_RNA) where: Base-Base interactions energy: -212.975 where: short stacking energy: -77.239 Base-Backbone interact. energy: -0.544 local terms energy: -85.999342 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -274.559964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.559964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.561263 (E_RNA) where: Base-Base interactions energy: -194.161 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.531 local terms energy: -79.870082 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -13.012 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: 3 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -281.106756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.106756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.116784 (E_RNA) where: Base-Base interactions energy: -206.890 where: short stacking energy: -81.760 Base-Backbone interact. energy: -0.362 local terms energy: -73.863824 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -15.617 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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -272.019154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.019154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.128368 (E_RNA) where: Base-Base interactions energy: -190.976 where: short stacking energy: -70.754 Base-Backbone interact. energy: -0.326 local terms energy: -80.826574 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -16.636 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: 334 Temperature: 0.900000 Total energy: -346.681779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.681779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.681779 (E_RNA) where: Base-Base interactions energy: -252.304 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.289 local terms energy: -94.088482 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -327.321659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.321659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.321659 (E_RNA) where: Base-Base interactions energy: -231.388 where: short stacking energy: -88.124 Base-Backbone interact. energy: -0.405 local terms energy: -95.528587 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -311.148625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.148625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.254172 (E_RNA) where: Base-Base interactions energy: -225.060 where: short stacking energy: -88.450 Base-Backbone interact. energy: -0.893 local terms energy: -85.301291 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -19.063 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: 7 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -317.512606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.512606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.658442 (E_RNA) where: Base-Base interactions energy: -234.976 where: short stacking energy: -92.455 Base-Backbone interact. energy: -1.466 local terms energy: -81.215968 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -19.324 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: 334 Temperature: 1.157143 Total energy: -317.147229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.147229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.254546 (E_RNA) where: Base-Base interactions energy: -229.440 where: short stacking energy: -93.685 Base-Backbone interact. energy: -0.680 local terms energy: -87.133954 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -21.483 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: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -296.591228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.591228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.669295 (E_RNA) where: Base-Base interactions energy: -209.515 where: short stacking energy: -81.816 Base-Backbone interact. energy: -0.200 local terms energy: -86.954284 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -17.086 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: 6 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -280.747090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.747090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.822355 (E_RNA) where: Base-Base interactions energy: -195.782 where: short stacking energy: -71.622 Base-Backbone interact. energy: -0.729 local terms energy: -84.311032 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -14.048 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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -285.740406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.740406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.919779 (E_RNA) where: Base-Base interactions energy: -199.700 where: short stacking energy: -81.076 Base-Backbone interact. energy: 0.013 local terms energy: -86.232935 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -23.363 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: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -346.040329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.040329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.109540 (E_RNA) where: Base-Base interactions energy: -247.146 where: short stacking energy: -93.180 Base-Backbone interact. energy: -0.358 local terms energy: -98.605381 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -23.076 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: 8 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -326.848764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.848764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.848764 (E_RNA) where: Base-Base interactions energy: -228.814 where: short stacking energy: -88.355 Base-Backbone interact. energy: 0.147 local terms energy: -98.181807 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -315.075243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.075243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.160169 (E_RNA) where: Base-Base interactions energy: -222.621 where: short stacking energy: -85.854 Base-Backbone interact. energy: -1.284 local terms energy: -91.255126 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -22.019 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: 4 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -320.701746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.701746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.725802 (E_RNA) where: Base-Base interactions energy: -237.774 where: short stacking energy: -92.102 Base-Backbone interact. energy: -0.364 local terms energy: -82.587544 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -20.991 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: 7 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -307.209517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.209517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.279320 (E_RNA) where: Base-Base interactions energy: -218.917 where: short stacking energy: -75.943 Base-Backbone interact. energy: 1.597 local terms energy: -89.959300 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -18.955 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -281.712156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.712156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.848716 (E_RNA) where: Base-Base interactions energy: -201.307 where: short stacking energy: -78.495 Base-Backbone interact. energy: -1.222 local terms energy: -79.319657 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -14.838 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: 2 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -286.532629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.532629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.596215 (E_RNA) where: Base-Base interactions energy: -201.479 where: short stacking energy: -81.586 Base-Backbone interact. energy: 2.654 local terms energy: -87.770579 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -20.976 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: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -287.233701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.233701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.408077 (E_RNA) where: Base-Base interactions energy: -205.458 where: short stacking energy: -83.794 Base-Backbone interact. energy: 1.070 local terms energy: -83.020555 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -22.256 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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -332.358683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.358683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.400739 (E_RNA) where: Base-Base interactions energy: -233.603 where: short stacking energy: -92.232 Base-Backbone interact. energy: -0.378 local terms energy: -98.419371 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -25.153 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -333.643385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.643385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.674649 (E_RNA) where: Base-Base interactions energy: -235.899 where: short stacking energy: -92.253 Base-Backbone interact. energy: -0.524 local terms energy: -97.251171 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -20.949 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: 5 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -329.708676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.708676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.780724 (E_RNA) where: Base-Base interactions energy: -235.134 where: short stacking energy: -97.175 Base-Backbone interact. energy: -0.988 local terms energy: -93.658191 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -21.804 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: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -309.471782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.471782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.760069 (E_RNA) where: Base-Base interactions energy: -231.768 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.220 local terms energy: -77.771493 where: bonds (distance) C4'-P energy: -7.027 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -20.854 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: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -298.304734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.304734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.498239 (E_RNA) where: Base-Base interactions energy: -213.914 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.406 local terms energy: -84.178865 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -24.195 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -305.241645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.241645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.336427 (E_RNA) where: Base-Base interactions energy: -224.860 where: short stacking energy: -83.562 Base-Backbone interact. energy: -1.131 local terms energy: -79.345809 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -20.563 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: 3 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -266.901251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.901251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.103412 (E_RNA) where: Base-Base interactions energy: -191.012 where: short stacking energy: -67.475 Base-Backbone interact. energy: -1.070 local terms energy: -75.021390 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -12.558 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: 336 Temperature: 1.350000 Total energy: -279.287156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.287156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.593365 (E_RNA) where: Base-Base interactions energy: -195.655 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.443 local terms energy: -83.496178 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -17.580 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: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -322.556212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.556212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.783412 (E_RNA) where: Base-Base interactions energy: -226.421 where: short stacking energy: -96.693 Base-Backbone interact. energy: 0.419 local terms energy: -96.780821 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -24.500 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: 5 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -326.480564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.480564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.544519 (E_RNA) where: Base-Base interactions energy: -234.249 where: short stacking energy: -92.501 Base-Backbone interact. energy: 0.429 local terms energy: -92.723856 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -22.834 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: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -326.465456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.465456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.593714 (E_RNA) where: Base-Base interactions energy: -234.807 where: short stacking energy: -97.509 Base-Backbone interact. energy: -0.796 local terms energy: -90.990728 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -22.001 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: 6 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -293.535339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.535339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.633668 (E_RNA) where: Base-Base interactions energy: -211.135 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.916 local terms energy: -81.582276 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -19.517 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: 4 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -305.062045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.062045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.162516 (E_RNA) where: Base-Base interactions energy: -221.509 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.483 local terms energy: -83.171121 where: bonds (distance) C4'-P energy: -8.784 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -25.660 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: 337 Temperature: 1.221429 Total energy: -270.921280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.921280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.194916 (E_RNA) where: Base-Base interactions energy: -192.565 where: short stacking energy: -77.413 Base-Backbone interact. energy: -0.052 local terms energy: -78.577511 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -18.440 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: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -282.763755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.763755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.047845 (E_RNA) where: Base-Base interactions energy: -206.470 where: short stacking energy: -84.714 Base-Backbone interact. energy: -1.243 local terms energy: -75.334717 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -18.697 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: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -263.765278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.765278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.858885 (E_RNA) where: Base-Base interactions energy: -196.337 where: short stacking energy: -66.659 Base-Backbone interact. energy: 1.518 local terms energy: -69.039862 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -15.357 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -325.050237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.050237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.166642 (E_RNA) where: Base-Base interactions energy: -235.363 where: short stacking energy: -88.848 Base-Backbone interact. energy: -0.994 local terms energy: -88.809711 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -20.146 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: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -317.811875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.811875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.888355 (E_RNA) where: Base-Base interactions energy: -226.129 where: short stacking energy: -86.969 Base-Backbone interact. energy: -0.044 local terms energy: -91.716042 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -20.110 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: 6 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -294.421622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.421622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.469456 (E_RNA) where: Base-Base interactions energy: -211.999 where: short stacking energy: -76.208 Base-Backbone interact. energy: 1.598 local terms energy: -84.068062 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -19.359 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: 1 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -311.142228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.142228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.370656 (E_RNA) where: Base-Base interactions energy: -216.873 where: short stacking energy: -88.543 Base-Backbone interact. energy: 0.352 local terms energy: -94.850309 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -21.618 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: 4 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -319.573866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.573866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.897846 (E_RNA) where: Base-Base interactions energy: -235.035 where: short stacking energy: -99.463 Base-Backbone interact. energy: -0.205 local terms energy: -84.658274 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -26.836 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: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -267.571832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.571832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.723799 (E_RNA) where: Base-Base interactions energy: -191.293 where: short stacking energy: -76.383 Base-Backbone interact. energy: -0.399 local terms energy: -76.031850 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -19.039 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: 7 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -277.313655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.313655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.398934 (E_RNA) where: Base-Base interactions energy: -208.367 where: short stacking energy: -68.959 Base-Backbone interact. energy: -0.610 local terms energy: -68.421397 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -1.979 tors. eta vs tors. theta energy: -20.320 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: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -274.724973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.724973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.361874 (E_RNA) where: Base-Base interactions energy: -195.410 where: short stacking energy: -71.342 Base-Backbone interact. energy: -1.010 local terms energy: -78.941575 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -318.813026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.813026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.985275 (E_RNA) where: Base-Base interactions energy: -228.692 where: short stacking energy: -98.486 Base-Backbone interact. energy: -0.989 local terms energy: -89.303998 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -18.437 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: 8 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -323.892007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.892007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.067587 (E_RNA) where: Base-Base interactions energy: -233.594 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.056 local terms energy: -90.418028 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -22.090 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: 6 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -283.441791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.441791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.836464 (E_RNA) where: Base-Base interactions energy: -200.956 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.255 local terms energy: -82.625657 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -16.321 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: 1 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -313.819369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.819369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.976685 (E_RNA) where: Base-Base interactions energy: -224.798 where: short stacking energy: -90.447 Base-Backbone interact. energy: -0.234 local terms energy: -88.945221 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -18.900 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: 4 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -306.914631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.914631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.016324 (E_RNA) where: Base-Base interactions energy: -223.279 where: short stacking energy: -78.503 Base-Backbone interact. energy: -0.114 local terms energy: -83.623756 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -20.376 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: 3 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -270.565597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.565597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.607093 (E_RNA) where: Base-Base interactions energy: -199.044 where: short stacking energy: -78.106 Base-Backbone interact. energy: -0.473 local terms energy: -71.090883 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -14.143 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: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -276.344837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.344837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.710895 (E_RNA) where: Base-Base interactions energy: -199.944 where: short stacking energy: -72.631 Base-Backbone interact. energy: -0.547 local terms energy: -76.219598 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -18.882 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -269.261003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.261003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.391057 (E_RNA) where: Base-Base interactions energy: -192.898 where: short stacking energy: -73.727 Base-Backbone interact. energy: -0.550 local terms energy: -75.942810 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -18.797 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -342.303328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.303328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.308894 (E_RNA) where: Base-Base interactions energy: -243.179 where: short stacking energy: -95.304 Base-Backbone interact. energy: 0.967 local terms energy: -100.096940 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -25.605 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: 5 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -323.476913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.476913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.527693 (E_RNA) where: Base-Base interactions energy: -229.282 where: short stacking energy: -87.001 Base-Backbone interact. energy: -0.494 local terms energy: -93.751607 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -18.989 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: 1 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -316.619621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.619621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.767022 (E_RNA) where: Base-Base interactions energy: -223.609 where: short stacking energy: -87.315 Base-Backbone interact. energy: -0.778 local terms energy: -92.379207 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -17.904 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: 6 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -285.337398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.337398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.424412 (E_RNA) where: Base-Base interactions energy: -202.775 where: short stacking energy: -77.884 Base-Backbone interact. energy: -1.298 local terms energy: -81.351398 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -14.816 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: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -307.079481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.079481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.154868 (E_RNA) where: Base-Base interactions energy: -228.200 where: short stacking energy: -86.491 Base-Backbone interact. energy: -0.720 local terms energy: -78.234627 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -20.857 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: 3 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -283.718426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.718426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.721310 (E_RNA) where: Base-Base interactions energy: -208.854 where: short stacking energy: -83.564 Base-Backbone interact. energy: 2.187 local terms energy: -77.053876 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -17.636 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -283.807365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.807365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.920266 (E_RNA) where: Base-Base interactions energy: -207.170 where: short stacking energy: -77.803 Base-Backbone interact. energy: -0.606 local terms energy: -76.143947 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -20.961 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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -277.413998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.413998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.463685 (E_RNA) where: Base-Base interactions energy: -201.069 where: short stacking energy: -72.077 Base-Backbone interact. energy: -1.846 local terms energy: -74.549033 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -2.930 tors. eta vs tors. theta energy: -19.044 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: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -333.032928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.032928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.078303 (E_RNA) where: Base-Base interactions energy: -243.986 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.227 local terms energy: -88.865313 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -22.068 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: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -335.315480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.315480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.362390 (E_RNA) where: Base-Base interactions energy: -239.310 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.324 local terms energy: -95.728100 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -23.741 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: 5 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -309.815395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.815395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.871801 (E_RNA) where: Base-Base interactions energy: -218.945 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.496 local terms energy: -90.430352 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -21.110 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: 4 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -313.977513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.977513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.303116 (E_RNA) where: Base-Base interactions energy: -225.915 where: short stacking energy: -89.671 Base-Backbone interact. energy: 0.012 local terms energy: -88.399719 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -19.865 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -287.028400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.028400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.158701 (E_RNA) where: Base-Base interactions energy: -198.992 where: short stacking energy: -72.070 Base-Backbone interact. energy: -0.378 local terms energy: -87.789335 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -12.726 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: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -275.337486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.337486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.723630 (E_RNA) where: Base-Base interactions energy: -204.887 where: short stacking energy: -82.845 Base-Backbone interact. energy: 0.332 local terms energy: -71.169236 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -20.795 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: 3 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -276.047332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.047332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.078214 (E_RNA) where: Base-Base interactions energy: -191.963 where: short stacking energy: -73.340 Base-Backbone interact. energy: 1.068 local terms energy: -85.183215 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -20.475 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: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -280.655220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.655220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.792754 (E_RNA) where: Base-Base interactions energy: -202.559 where: short stacking energy: -74.410 Base-Backbone interact. energy: -0.561 local terms energy: -77.672892 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -17.897 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: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -335.796397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.796397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.805677 (E_RNA) where: Base-Base interactions energy: -246.135 where: short stacking energy: -95.595 Base-Backbone interact. energy: 1.192 local terms energy: -90.862735 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -23.544 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: 1 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -326.422014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.422014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.645604 (E_RNA) where: Base-Base interactions energy: -233.277 where: short stacking energy: -92.590 Base-Backbone interact. energy: 0.952 local terms energy: -94.320722 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -23.971 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: 4 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -311.400437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.400437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.571112 (E_RNA) where: Base-Base interactions energy: -226.971 where: short stacking energy: -91.416 Base-Backbone interact. energy: -1.091 local terms energy: -83.508851 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -21.470 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: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -315.026767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.026767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.394976 (E_RNA) where: Base-Base interactions energy: -225.659 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.897 local terms energy: -88.838173 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -21.296 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -289.993548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.993548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.376349 (E_RNA) where: Base-Base interactions energy: -204.217 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.166 local terms energy: -85.993540 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -17.026 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -280.672786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.672786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.159166 (E_RNA) where: Base-Base interactions energy: -200.941 where: short stacking energy: -80.862 Base-Backbone interact. energy: -0.212 local terms energy: -80.006004 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -20.524 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: 342 Temperature: 1.285714 Total energy: -277.334477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.334477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.334477 (E_RNA) where: Base-Base interactions energy: -202.151 where: short stacking energy: -74.131 Base-Backbone interact. energy: -0.158 local terms energy: -75.025263 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -267.932533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.932533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.983293 (E_RNA) where: Base-Base interactions energy: -194.370 where: short stacking energy: -65.211 Base-Backbone interact. energy: -0.499 local terms energy: -73.114376 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -14.587 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: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -331.044991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.044991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.044991 (E_RNA) where: Base-Base interactions energy: -232.459 where: short stacking energy: -87.265 Base-Backbone interact. energy: -0.409 local terms energy: -98.177471 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -323.155753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.155753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.155753 (E_RNA) where: Base-Base interactions energy: -233.718 where: short stacking energy: -91.670 Base-Backbone interact. energy: -0.282 local terms energy: -89.155999 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -25.727 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: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -322.286526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.286526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.681443 (E_RNA) where: Base-Base interactions energy: -227.267 where: short stacking energy: -84.330 Base-Backbone interact. energy: -0.351 local terms energy: -95.063451 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -20.650 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: 6 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -283.329880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.329880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.723240 (E_RNA) where: Base-Base interactions energy: -193.755 where: short stacking energy: -72.851 Base-Backbone interact. energy: -0.331 local terms energy: -89.636701 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -16.869 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: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -300.442362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.442362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.549336 (E_RNA) where: Base-Base interactions energy: -223.938 where: short stacking energy: -86.166 Base-Backbone interact. energy: -0.082 local terms energy: -76.528967 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -20.725 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: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -273.886333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.886333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.055274 (E_RNA) where: Base-Base interactions energy: -197.275 where: short stacking energy: -70.723 Base-Backbone interact. energy: 0.182 local terms energy: -76.961597 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -20.037 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: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -270.910176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.910176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.926896 (E_RNA) where: Base-Base interactions energy: -196.568 where: short stacking energy: -75.517 Base-Backbone interact. energy: -0.754 local terms energy: -73.604598 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -19.428 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: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -273.860337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.860337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.330769 (E_RNA) where: Base-Base interactions energy: -196.781 where: short stacking energy: -71.756 Base-Backbone interact. energy: -0.115 local terms energy: -77.434516 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -15.435 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: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -345.380173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.380173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.469129 (E_RNA) where: Base-Base interactions energy: -245.021 where: short stacking energy: -99.039 Base-Backbone interact. energy: -0.689 local terms energy: -99.759632 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -25.422 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: 8 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -317.113558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.113558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.455909 (E_RNA) where: Base-Base interactions energy: -227.775 where: short stacking energy: -88.775 Base-Backbone interact. energy: -0.315 local terms energy: -89.365608 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -22.996 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: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -324.951253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.951253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.216479 (E_RNA) where: Base-Base interactions energy: -233.253 where: short stacking energy: -94.396 Base-Backbone interact. energy: -0.591 local terms energy: -91.372718 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -20.116 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: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -286.725051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.725051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.821423 (E_RNA) where: Base-Base interactions energy: -200.280 where: short stacking energy: -80.005 Base-Backbone interact. energy: -0.320 local terms energy: -86.221447 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -14.962 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: 5 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -306.487725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.487725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.039457 (E_RNA) where: Base-Base interactions energy: -211.594 where: short stacking energy: -83.742 Base-Backbone interact. energy: -0.659 local terms energy: -94.787367 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -26.945 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: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -289.408395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.408395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.500022 (E_RNA) where: Base-Base interactions energy: -207.443 where: short stacking energy: -84.805 Base-Backbone interact. energy: -0.137 local terms energy: -81.920109 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -20.088 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: 7 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -260.492164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.492164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.556642 (E_RNA) where: Base-Base interactions energy: -187.705 where: short stacking energy: -62.460 Base-Backbone interact. energy: -0.372 local terms energy: -72.479361 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -15.943 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: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -263.215915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.215915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.566542 (E_RNA) where: Base-Base interactions energy: -190.463 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.255 local terms energy: -72.848960 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -13.052 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -345.101563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.101563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.140345 (E_RNA) where: Base-Base interactions energy: -249.141 where: short stacking energy: -99.881 Base-Backbone interact. energy: 0.314 local terms energy: -96.313230 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -25.975 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: 1 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -330.352151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.352151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.352151 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -87.375 Base-Backbone interact. energy: -0.808 local terms energy: -98.130235 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -316.603065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.603065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.714469 (E_RNA) where: Base-Base interactions energy: -232.229 where: short stacking energy: -92.038 Base-Backbone interact. energy: -0.799 local terms energy: -83.686314 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -21.568 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: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -321.755071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.755071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.868738 (E_RNA) where: Base-Base interactions energy: -226.268 where: short stacking energy: -89.984 Base-Backbone interact. energy: -0.805 local terms energy: -94.795000 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -22.616 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: 6 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -301.880798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.880798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.884519 (E_RNA) where: Base-Base interactions energy: -218.072 where: short stacking energy: -84.800 Base-Backbone interact. energy: -0.110 local terms energy: -83.702396 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -23.699 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: 7 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -269.243929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.243929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.395317 (E_RNA) where: Base-Base interactions energy: -189.313 where: short stacking energy: -68.984 Base-Backbone interact. energy: -0.127 local terms energy: -79.954460 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -13.662 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: 345 Temperature: 1.285714 Total energy: -266.797688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.797688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.982476 (E_RNA) where: Base-Base interactions energy: -185.297 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.247 local terms energy: -81.438354 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -16.701 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -254.330347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.330347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.368332 (E_RNA) where: Base-Base interactions energy: -185.770 where: short stacking energy: -66.610 Base-Backbone interact. energy: -0.427 local terms energy: -68.171046 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -11.974 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -342.024107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.024107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.024107 (E_RNA) where: Base-Base interactions energy: -249.616 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.913 local terms energy: -91.495565 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -330.597379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.597379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.651436 (E_RNA) where: Base-Base interactions energy: -240.410 where: short stacking energy: -93.107 Base-Backbone interact. energy: -1.167 local terms energy: -89.074456 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -20.568 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: 5 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -325.893637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.893637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.985772 (E_RNA) where: Base-Base interactions energy: -232.084 where: short stacking energy: -90.130 Base-Backbone interact. energy: -0.351 local terms energy: -93.550361 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -22.893 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: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -313.136073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.136073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.212033 (E_RNA) where: Base-Base interactions energy: -215.817 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.330 local terms energy: -97.065419 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -23.756 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: 7 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -277.901664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.901664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.941290 (E_RNA) where: Base-Base interactions energy: -195.100 where: short stacking energy: -72.557 Base-Backbone interact. energy: -0.278 local terms energy: -82.562716 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -14.555 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: 6 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -296.385167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.385167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.388602 (E_RNA) where: Base-Base interactions energy: -221.634 where: short stacking energy: -89.924 Base-Backbone interact. energy: 0.004 local terms energy: -74.759413 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -17.867 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -246.611566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.611566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.714665 (E_RNA) where: Base-Base interactions energy: -181.559 where: short stacking energy: -69.157 Base-Backbone interact. energy: 1.588 local terms energy: -66.743322 where: bonds (distance) C4'-P energy: -7.672 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -16.499 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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -267.067122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.067122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.096182 (E_RNA) where: Base-Base interactions energy: -195.322 where: short stacking energy: -71.944 Base-Backbone interact. energy: -0.290 local terms energy: -71.484364 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -12.431 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: 347 Temperature: 0.900000 Total energy: -346.613344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.613344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.653237 (E_RNA) where: Base-Base interactions energy: -244.672 where: short stacking energy: -97.344 Base-Backbone interact. energy: -0.611 local terms energy: -101.370412 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -24.005 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: 347 Temperature: 0.964286 Total energy: -340.209274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.209274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.382507 (E_RNA) where: Base-Base interactions energy: -240.511 where: short stacking energy: -101.532 Base-Backbone interact. energy: -1.219 local terms energy: -98.652162 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -25.429 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: 4 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -315.020882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.020882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.231414 (E_RNA) where: Base-Base interactions energy: -234.240 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.432 local terms energy: -80.558568 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -24.314 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: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -294.743358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.743358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.801861 (E_RNA) where: Base-Base interactions energy: -207.896 where: short stacking energy: -85.742 Base-Backbone interact. energy: -0.584 local terms energy: -86.322769 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -15.844 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: 8 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -299.925724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.925724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.091814 (E_RNA) where: Base-Base interactions energy: -206.680 where: short stacking energy: -81.064 Base-Backbone interact. energy: 0.156 local terms energy: -93.568117 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -23.363 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: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -251.715667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.715667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.804203 (E_RNA) where: Base-Base interactions energy: -174.776 where: short stacking energy: -70.936 Base-Backbone interact. energy: -0.058 local terms energy: -77.970432 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -16.986 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: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -282.693596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.693596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.915445 (E_RNA) where: Base-Base interactions energy: -206.694 where: short stacking energy: -78.166 Base-Backbone interact. energy: -0.453 local terms energy: -75.768260 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -18.769 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -276.950443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.950443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.055113 (E_RNA) where: Base-Base interactions energy: -193.212 where: short stacking energy: -74.814 Base-Backbone interact. energy: -0.519 local terms energy: -83.324488 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -17.929 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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -349.843377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.843377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.881605 (E_RNA) where: Base-Base interactions energy: -251.438 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.434 local terms energy: -98.009110 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -23.515 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: 348 Temperature: 0.964286 Total energy: -339.200146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.200146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.328631 (E_RNA) where: Base-Base interactions energy: -243.049 where: short stacking energy: -98.196 Base-Backbone interact. energy: 0.118 local terms energy: -96.397658 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -23.178 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: 4 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -329.817365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.817365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.918555 (E_RNA) where: Base-Base interactions energy: -238.041 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.568 local terms energy: -91.309838 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -22.841 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: 7 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -300.917615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.917615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.062749 (E_RNA) where: Base-Base interactions energy: -216.634 where: short stacking energy: -86.080 Base-Backbone interact. energy: -1.584 local terms energy: -82.845384 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -16.714 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: 8 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -315.252075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.252075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.713827 (E_RNA) where: Base-Base interactions energy: -225.329 where: short stacking energy: -81.345 Base-Backbone interact. energy: -1.129 local terms energy: -89.256576 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -21.926 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: 3 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -262.610713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.610713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.069756 (E_RNA) where: Base-Base interactions energy: -186.415 where: short stacking energy: -70.253 Base-Backbone interact. energy: -0.248 local terms energy: -76.406411 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -15.724 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: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -283.876004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.876004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.953519 (E_RNA) where: Base-Base interactions energy: -211.323 where: short stacking energy: -76.952 Base-Backbone interact. energy: -0.472 local terms energy: -72.158603 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -19.526 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: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -278.761781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.761781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.809550 (E_RNA) where: Base-Base interactions energy: -212.269 where: short stacking energy: -81.368 Base-Backbone interact. energy: -0.332 local terms energy: -66.208971 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -16.051 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -332.748524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.748524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.804353 (E_RNA) where: Base-Base interactions energy: -234.971 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.953 local terms energy: -96.880705 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -23.025 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: 4 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -324.279640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.279640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.279640 (E_RNA) where: Base-Base interactions energy: -230.563 where: short stacking energy: -94.723 Base-Backbone interact. energy: -0.470 local terms energy: -93.246519 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -335.853187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.853187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.959834 (E_RNA) where: Base-Base interactions energy: -247.094 where: short stacking energy: -97.880 Base-Backbone interact. energy: 0.586 local terms energy: -89.451097 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -20.154 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -318.853214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.853214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.002188 (E_RNA) where: Base-Base interactions energy: -226.435 where: short stacking energy: -89.958 Base-Backbone interact. energy: 0.946 local terms energy: -93.513388 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -22.508 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: 7 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -292.030133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.030133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.196981 (E_RNA) where: Base-Base interactions energy: -200.466 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.885 local terms energy: -90.845950 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -19.795 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: 2 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -304.429951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.429951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.477329 (E_RNA) where: Base-Base interactions energy: -223.432 where: short stacking energy: -87.375 Base-Backbone interact. energy: -0.613 local terms energy: -80.431775 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -23.178 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -268.825501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.825501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.930126 (E_RNA) where: Base-Base interactions energy: -203.649 where: short stacking energy: -70.346 Base-Backbone interact. energy: -0.921 local terms energy: -64.360487 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -16.703 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -283.078372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.078372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.165661 (E_RNA) where: Base-Base interactions energy: -199.258 where: short stacking energy: -74.907 Base-Backbone interact. energy: 0.179 local terms energy: -84.086802 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -16.410 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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -336.552903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.552903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.100443 (E_RNA) where: Base-Base interactions energy: -237.167 where: short stacking energy: -102.845 Base-Backbone interact. energy: -1.193 local terms energy: -98.740097 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -25.946 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -314.893538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.893538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.015542 (E_RNA) where: Base-Base interactions energy: -229.260 where: short stacking energy: -86.629 Base-Backbone interact. energy: -0.238 local terms energy: -85.517547 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -16.989 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: 1 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -327.920700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.920700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.982902 (E_RNA) where: Base-Base interactions energy: -240.555 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.499 local terms energy: -86.928454 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -21.314 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: 350 Temperature: 1.092857 Total energy: -328.710433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.710433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.749257 (E_RNA) where: Base-Base interactions energy: -242.148 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.121 local terms energy: -86.479915 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -23.608 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: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -293.972649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.972649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.997044 (E_RNA) where: Base-Base interactions energy: -212.186 where: short stacking energy: -90.229 Base-Backbone interact. energy: -0.258 local terms energy: -81.552791 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -22.110 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: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -295.140119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.140119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.269070 (E_RNA) where: Base-Base interactions energy: -220.233 where: short stacking energy: -82.613 Base-Backbone interact. energy: -0.347 local terms energy: -74.689389 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -23.428 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: 3 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -268.003196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.003196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.337170 (E_RNA) where: Base-Base interactions energy: -194.977 where: short stacking energy: -72.420 Base-Backbone interact. energy: 0.092 local terms energy: -73.452127 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -16.128 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -282.772600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.772600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.896904 (E_RNA) where: Base-Base interactions energy: -202.805 where: short stacking energy: -83.788 Base-Backbone interact. energy: -0.064 local terms energy: -80.027698 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -15.893 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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -338.083191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.083191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.090535 (E_RNA) where: Base-Base interactions energy: -241.841 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.598 local terms energy: -95.651015 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -24.399 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: 4 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -315.966142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.966142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.166018 (E_RNA) where: Base-Base interactions energy: -222.489 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.514 local terms energy: -93.162762 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -18.601 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: 1 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -311.775748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.775748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.137550 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -81.879 Base-Backbone interact. energy: 0.342 local terms energy: -90.475669 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -21.756 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -330.510245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.510245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.692494 (E_RNA) where: Base-Base interactions energy: -235.674 where: short stacking energy: -93.090 Base-Backbone interact. energy: -0.414 local terms energy: -94.603999 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -22.933 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: 2 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -298.935257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.935257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.041452 (E_RNA) where: Base-Base interactions energy: -211.560 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.963 local terms energy: -86.518411 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -18.292 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: 7 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -290.609001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.609001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.737277 (E_RNA) where: Base-Base interactions energy: -221.914 where: short stacking energy: -88.665 Base-Backbone interact. energy: 0.076 local terms energy: -68.899833 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -5.852 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -23.781 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: 3 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -270.303856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.303856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.437216 (E_RNA) where: Base-Base interactions energy: -193.797 where: short stacking energy: -67.741 Base-Backbone interact. energy: -1.245 local terms energy: -75.394782 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -14.736 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: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -279.604289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.604289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.762966 (E_RNA) where: Base-Base interactions energy: -189.843 where: short stacking energy: -74.384 Base-Backbone interact. energy: -0.356 local terms energy: -89.564694 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -15.741 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: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -325.704992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.704992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.009623 (E_RNA) where: Base-Base interactions energy: -230.601 where: short stacking energy: -85.496 Base-Backbone interact. energy: -1.435 local terms energy: -93.973162 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -19.936 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: 5 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -336.660770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.660770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.744247 (E_RNA) where: Base-Base interactions energy: -240.929 where: short stacking energy: -93.584 Base-Backbone interact. energy: -0.689 local terms energy: -95.125993 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -23.393 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: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -324.420011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.420011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.479332 (E_RNA) where: Base-Base interactions energy: -225.580 where: short stacking energy: -87.121 Base-Backbone interact. energy: -0.342 local terms energy: -98.557593 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -23.991 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: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -320.142568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.142568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.258977 (E_RNA) where: Base-Base interactions energy: -233.166 where: short stacking energy: -89.312 Base-Backbone interact. energy: -0.821 local terms energy: -86.272077 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -20.753 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: 7 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -291.533040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.533040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.652850 (E_RNA) where: Base-Base interactions energy: -210.752 where: short stacking energy: -79.850 Base-Backbone interact. energy: -0.681 local terms energy: -80.219497 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -20.584 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: 2 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -287.530093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.530093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.705660 (E_RNA) where: Base-Base interactions energy: -206.509 where: short stacking energy: -78.926 Base-Backbone interact. energy: -1.503 local terms energy: -79.693874 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -19.810 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: 3 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -262.420486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.420486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.553146 (E_RNA) where: Base-Base interactions energy: -198.785 where: short stacking energy: -76.349 Base-Backbone interact. energy: -0.134 local terms energy: -63.634283 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -13.226 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: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -271.896710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.896710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.978037 (E_RNA) where: Base-Base interactions energy: -194.558 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.362 local terms energy: -77.058134 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -16.823 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: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -307.444561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.444561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.494723 (E_RNA) where: Base-Base interactions energy: -224.645 where: short stacking energy: -89.174 Base-Backbone interact. energy: -1.177 local terms energy: -81.673330 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -19.498 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: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -332.770497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.770497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.796087 (E_RNA) where: Base-Base interactions energy: -246.207 where: short stacking energy: -98.451 Base-Backbone interact. energy: 0.996 local terms energy: -87.584708 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -24.902 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -318.571754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.571754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.848481 (E_RNA) where: Base-Base interactions energy: -234.626 where: short stacking energy: -91.258 Base-Backbone interact. energy: 1.045 local terms energy: -85.268009 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -24.591 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: 1 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -319.113237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.113237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.201080 (E_RNA) where: Base-Base interactions energy: -232.703 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.418 local terms energy: -86.079871 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -25.577 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: 7 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -315.083924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.083924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.249233 (E_RNA) where: Base-Base interactions energy: -231.417 where: short stacking energy: -92.843 Base-Backbone interact. energy: 1.095 local terms energy: -84.926683 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -20.756 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: 353 Temperature: 1.221429 Total energy: -255.005260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.005260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.134840 (E_RNA) where: Base-Base interactions energy: -187.360 where: short stacking energy: -67.899 Base-Backbone interact. energy: 0.035 local terms energy: -67.809766 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -9.259 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -15.376 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: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -274.151500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.151500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.209411 (E_RNA) where: Base-Base interactions energy: -198.413 where: short stacking energy: -73.744 Base-Backbone interact. energy: -1.093 local terms energy: -74.703499 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -19.347 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -269.477589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.477589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.484939 (E_RNA) where: Base-Base interactions energy: -201.517 where: short stacking energy: -73.662 Base-Backbone interact. energy: -0.476 local terms energy: -67.492247 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -13.048 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: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -333.270842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.270842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.336837 (E_RNA) where: Base-Base interactions energy: -235.626 where: short stacking energy: -92.919 Base-Backbone interact. energy: -0.739 local terms energy: -96.971509 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -25.512 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: 4 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -309.021970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.021970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.124348 (E_RNA) where: Base-Base interactions energy: -221.632 where: short stacking energy: -85.332 Base-Backbone interact. energy: -1.230 local terms energy: -86.262223 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -17.359 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: 1 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -320.758601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.758601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.932344 (E_RNA) where: Base-Base interactions energy: -223.638 where: short stacking energy: -93.262 Base-Backbone interact. energy: 0.676 local terms energy: -97.970316 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -24.110 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: 8 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -309.107859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.107859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.213238 (E_RNA) where: Base-Base interactions energy: -229.859 where: short stacking energy: -89.442 Base-Backbone interact. energy: 0.222 local terms energy: -79.576527 where: bonds (distance) C4'-P energy: -8.458 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -24.352 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: 7 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -294.761940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.761940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.817494 (E_RNA) where: Base-Base interactions energy: -210.944 where: short stacking energy: -71.834 Base-Backbone interact. energy: -1.205 local terms energy: -82.668471 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -15.436 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: 3 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -267.293093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.409589 (E_RNA) where: Base-Base interactions energy: -189.157 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.818 local terms energy: -77.434548 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -12.333 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: 6 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -266.633433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.633433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.767348 (E_RNA) where: Base-Base interactions energy: -191.533 where: short stacking energy: -71.359 Base-Backbone interact. energy: -0.090 local terms energy: -75.143731 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -17.679 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: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -268.314194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.314194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.372053 (E_RNA) where: Base-Base interactions energy: -194.567 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.144 local terms energy: -73.661175 where: bonds (distance) C4'-P energy: -8.270 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -18.705 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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -339.014061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.014061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.079353 (E_RNA) where: Base-Base interactions energy: -245.633 where: short stacking energy: -97.424 Base-Backbone interact. energy: -0.841 local terms energy: -92.605298 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -22.649 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: 1 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -332.609429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.609429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.672652 (E_RNA) where: Base-Base interactions energy: -243.656 where: short stacking energy: -95.826 Base-Backbone interact. energy: 0.247 local terms energy: -89.263642 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -22.054 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: 4 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -303.320190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.320190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.497163 (E_RNA) where: Base-Base interactions energy: -226.293 where: short stacking energy: -84.814 Base-Backbone interact. energy: -1.423 local terms energy: -75.781142 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -7.606 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -17.478 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: 7 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -311.185772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.185772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.342940 (E_RNA) where: Base-Base interactions energy: -224.944 where: short stacking energy: -84.503 Base-Backbone interact. energy: -0.175 local terms energy: -86.224429 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -21.607 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: 8 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -301.805176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.805176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.837025 (E_RNA) where: Base-Base interactions energy: -217.888 where: short stacking energy: -84.347 Base-Backbone interact. energy: -0.754 local terms energy: -83.194791 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -21.282 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: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -263.612144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.612144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.999422 (E_RNA) where: Base-Base interactions energy: -197.830 where: short stacking energy: -78.273 Base-Backbone interact. energy: -0.728 local terms energy: -65.440971 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -15.169 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: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -263.842702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.842702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.842702 (E_RNA) where: Base-Base interactions energy: -189.199 where: short stacking energy: -71.312 Base-Backbone interact. energy: -0.198 local terms energy: -74.445108 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -12.907 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -272.952779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.952779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.232780 (E_RNA) where: Base-Base interactions energy: -208.583 where: short stacking energy: -82.676 Base-Backbone interact. energy: 0.137 local terms energy: -64.786884 where: bonds (distance) C4'-P energy: -4.705 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -21.484 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: 356 Temperature: 0.900000 Total energy: -350.175570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.175570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.215204 (E_RNA) where: Base-Base interactions energy: -248.712 where: short stacking energy: -103.254 Base-Backbone interact. energy: -0.392 local terms energy: -101.111102 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -23.897 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: 356 Temperature: 0.964286 Total energy: -345.655770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.655770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.774797 (E_RNA) where: Base-Base interactions energy: -252.252 where: short stacking energy: -101.709 Base-Backbone interact. energy: -0.911 local terms energy: -92.612382 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -25.139 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -311.186073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.186073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.432490 (E_RNA) where: Base-Base interactions energy: -220.153 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.770 local terms energy: -90.509880 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -21.276 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -319.202167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.202167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.378662 (E_RNA) where: Base-Base interactions energy: -229.555 where: short stacking energy: -87.680 Base-Backbone interact. energy: 0.009 local terms energy: -89.832957 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -23.237 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: 8 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -288.597354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.597354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.678813 (E_RNA) where: Base-Base interactions energy: -204.847 where: short stacking energy: -75.320 Base-Backbone interact. energy: -1.019 local terms energy: -82.812896 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -20.078 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: 6 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -275.362186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.362186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.362186 (E_RNA) where: Base-Base interactions energy: -198.331 where: short stacking energy: -75.036 Base-Backbone interact. energy: -0.283 local terms energy: -76.747378 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -257.878292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.878292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.937428 (E_RNA) where: Base-Base interactions energy: -196.395 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.744 local terms energy: -60.798141 where: bonds (distance) C4'-P energy: -9.062 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -10.682 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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -278.749543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.749543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.801981 (E_RNA) where: Base-Base interactions energy: -203.528 where: short stacking energy: -70.988 Base-Backbone interact. energy: 0.493 local terms energy: -75.766179 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -14.090 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: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -352.040500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.040500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.192152 (E_RNA) where: Base-Base interactions energy: -250.225 where: short stacking energy: -106.068 Base-Backbone interact. energy: 0.228 local terms energy: -102.195678 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -26.663 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: 7 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -317.919309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.919309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.023125 (E_RNA) where: Base-Base interactions energy: -233.797 where: short stacking energy: -90.026 Base-Backbone interact. energy: -0.618 local terms energy: -83.607648 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -21.731 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: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -335.727967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.727967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.895427 (E_RNA) where: Base-Base interactions energy: -240.609 where: short stacking energy: -100.696 Base-Backbone interact. energy: -0.502 local terms energy: -94.784303 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -22.818 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: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -314.257775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.257775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.273837 (E_RNA) where: Base-Base interactions energy: -224.258 where: short stacking energy: -91.433 Base-Backbone interact. energy: 0.960 local terms energy: -90.975197 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -21.634 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: 8 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -297.375712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.375712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.421901 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.423 local terms energy: -76.668374 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -19.703 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -275.802459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.802459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.925704 (E_RNA) where: Base-Base interactions energy: -194.147 where: short stacking energy: -65.872 Base-Backbone interact. energy: -0.773 local terms energy: -81.005755 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -15.148 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: 357 Temperature: 1.285714 Total energy: -271.605664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.605664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.676271 (E_RNA) where: Base-Base interactions energy: -194.536 where: short stacking energy: -74.530 Base-Backbone interact. energy: -0.527 local terms energy: -76.613195 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -16.603 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: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -291.221676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.221676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.582889 (E_RNA) where: Base-Base interactions energy: -214.521 where: short stacking energy: -84.227 Base-Backbone interact. energy: 0.066 local terms energy: -77.127963 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -21.606 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -328.684573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.684573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.703338 (E_RNA) where: Base-Base interactions energy: -235.284 where: short stacking energy: -87.368 Base-Backbone interact. energy: -0.401 local terms energy: -93.018348 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -23.994 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: 1 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -334.698315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.698315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.797932 (E_RNA) where: Base-Base interactions energy: -239.501 where: short stacking energy: -91.640 Base-Backbone interact. energy: -0.833 local terms energy: -94.463849 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -21.334 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: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -334.825051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.825051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.962952 (E_RNA) where: Base-Base interactions energy: -235.073 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.388 local terms energy: -99.501853 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -25.166 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: 4 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -319.866518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.866518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.897147 (E_RNA) where: Base-Base interactions energy: -223.145 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.223 local terms energy: -96.529281 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -22.012 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: 8 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -298.307318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.307318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.464741 (E_RNA) where: Base-Base interactions energy: -216.563 where: short stacking energy: -82.999 Base-Backbone interact. energy: -0.256 local terms energy: -81.645223 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -24.041 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: 3 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -271.337261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.337261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.831098 (E_RNA) where: Base-Base interactions energy: -197.532 where: short stacking energy: -63.591 Base-Backbone interact. energy: -1.735 local terms energy: -72.563993 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -8.719 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -16.517 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -286.425110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.425110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.272329 (E_RNA) where: Base-Base interactions energy: -206.521 where: short stacking energy: -76.266 Base-Backbone interact. energy: -0.465 local terms energy: -80.286899 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -273.197368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.197368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.571047 (E_RNA) where: Base-Base interactions energy: -193.451 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.979 local terms energy: -79.141009 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -13.750 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: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -327.383107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.383107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.429856 (E_RNA) where: Base-Base interactions energy: -227.843 where: short stacking energy: -91.073 Base-Backbone interact. energy: -0.308 local terms energy: -99.278545 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -25.848 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: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -337.942650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.942650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.992059 (E_RNA) where: Base-Base interactions energy: -239.340 where: short stacking energy: -94.868 Base-Backbone interact. energy: -0.592 local terms energy: -98.059578 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -25.646 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: 5 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -337.906823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.906823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.918497 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -98.101 Base-Backbone interact. energy: 0.725 local terms energy: -97.769758 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -25.427 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: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -308.965442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.965442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.059214 (E_RNA) where: Base-Base interactions energy: -221.428 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.045 local terms energy: -87.586841 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -21.905 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: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -301.826767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.826767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.870101 (E_RNA) where: Base-Base interactions energy: -212.856 where: short stacking energy: -81.916 Base-Backbone interact. energy: -0.644 local terms energy: -88.370754 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -24.538 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: 2 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -284.500916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.500916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.772393 (E_RNA) where: Base-Base interactions energy: -206.437 where: short stacking energy: -74.866 Base-Backbone interact. energy: -0.678 local terms energy: -77.658108 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -16.551 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: 359 Temperature: 1.285714 Total energy: -270.680623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.680623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.818442 (E_RNA) where: Base-Base interactions energy: -186.030 where: short stacking energy: -72.279 Base-Backbone interact. energy: -0.415 local terms energy: -84.373823 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -16.617 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -263.455364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.455364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.026316 (E_RNA) where: Base-Base interactions energy: -180.656 where: short stacking energy: -68.011 Base-Backbone interact. energy: 0.508 local terms energy: -83.878583 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -14.687 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: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -335.771128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.771128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.808727 (E_RNA) where: Base-Base interactions energy: -235.242 where: short stacking energy: -94.950 Base-Backbone interact. energy: -0.401 local terms energy: -100.166374 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -26.277 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: 360 Temperature: 0.964286 Total energy: -325.804043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.804043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.097374 (E_RNA) where: Base-Base interactions energy: -229.886 where: short stacking energy: -88.032 Base-Backbone interact. energy: -0.247 local terms energy: -95.964002 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -24.149 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: 8 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -308.391298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.391298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.391298 (E_RNA) where: Base-Base interactions energy: -225.555 where: short stacking energy: -89.227 Base-Backbone interact. energy: -0.286 local terms energy: -82.550797 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -326.959598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.959598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.098652 (E_RNA) where: Base-Base interactions energy: -232.011 where: short stacking energy: -98.255 Base-Backbone interact. energy: -0.336 local terms energy: -94.751322 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -26.905 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -304.147658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.147658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.297524 (E_RNA) where: Base-Base interactions energy: -214.950 where: short stacking energy: -86.983 Base-Backbone interact. energy: -0.141 local terms energy: -89.207219 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -22.912 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: 2 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -279.469576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.469576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.788758 (E_RNA) where: Base-Base interactions energy: -204.412 where: short stacking energy: -77.750 Base-Backbone interact. energy: -0.608 local terms energy: -74.768880 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -9.198 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -19.259 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: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -282.728436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.728436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.861969 (E_RNA) where: Base-Base interactions energy: -204.169 where: short stacking energy: -83.016 Base-Backbone interact. energy: -0.245 local terms energy: -78.447809 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -16.768 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -264.762595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.762595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.889558 (E_RNA) where: Base-Base interactions energy: -186.504 where: short stacking energy: -71.859 Base-Backbone interact. energy: -1.207 local terms energy: -77.178696 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -18.712 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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -333.308169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.308169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.330389 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -89.326 Base-Backbone interact. energy: 0.215 local terms energy: -93.574437 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -23.633 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: 361 Temperature: 0.964286 Total energy: -327.159378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.159378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.275086 (E_RNA) where: Base-Base interactions energy: -227.315 where: short stacking energy: -91.422 Base-Backbone interact. energy: -0.595 local terms energy: -99.364895 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -26.522 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: 7 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -329.873595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.873595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.016164 (E_RNA) where: Base-Base interactions energy: -242.349 where: short stacking energy: -97.210 Base-Backbone interact. energy: 0.907 local terms energy: -88.573812 where: bonds (distance) C4'-P energy: -9.855 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -24.461 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: 5 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -317.886167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.886167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.306492 (E_RNA) where: Base-Base interactions energy: -228.369 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.603 local terms energy: -89.334685 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -24.786 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -298.969409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.969409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.093663 (E_RNA) where: Base-Base interactions energy: -213.615 where: short stacking energy: -81.483 Base-Backbone interact. energy: -0.559 local terms energy: -84.919753 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -19.826 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: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -277.984641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.984641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.130367 (E_RNA) where: Base-Base interactions energy: -205.081 where: short stacking energy: -79.482 Base-Backbone interact. energy: -0.136 local terms energy: -72.913908 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -11.719 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: 2 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -271.344118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.344118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.361879 (E_RNA) where: Base-Base interactions energy: -194.823 where: short stacking energy: -70.818 Base-Backbone interact. energy: -0.387 local terms energy: -76.152316 where: bonds (distance) C4'-P energy: -9.346 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -20.432 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: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -276.347935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.347935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.580731 (E_RNA) where: Base-Base interactions energy: -194.866 where: short stacking energy: -75.533 Base-Backbone interact. energy: -0.785 local terms energy: -80.929335 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -20.682 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -328.721415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.721415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.927219 (E_RNA) where: Base-Base interactions energy: -227.782 where: short stacking energy: -86.383 Base-Backbone interact. energy: -0.670 local terms energy: -100.475444 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -27.235 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: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -323.353159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.353159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.762467 (E_RNA) where: Base-Base interactions energy: -233.662 where: short stacking energy: -90.919 Base-Backbone interact. energy: -1.621 local terms energy: -88.479653 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -24.467 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: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -322.300596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.300596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.482347 (E_RNA) where: Base-Base interactions energy: -242.995 where: short stacking energy: -104.307 Base-Backbone interact. energy: 0.791 local terms energy: -80.278563 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -25.455 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: 7 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -324.945431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.945431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.037037 (E_RNA) where: Base-Base interactions energy: -230.571 where: short stacking energy: -91.546 Base-Backbone interact. energy: -0.509 local terms energy: -93.956927 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -25.716 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: 362 Temperature: 1.157143 Total energy: -306.852850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.852850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.084063 (E_RNA) where: Base-Base interactions energy: -211.080 where: short stacking energy: -86.788 Base-Backbone interact. energy: -1.155 local terms energy: -94.848556 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -24.412 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -266.052769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.052769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.135049 (E_RNA) where: Base-Base interactions energy: -202.227 where: short stacking energy: -75.645 Base-Backbone interact. energy: -0.653 local terms energy: -63.254984 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -12.915 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: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -284.151285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.151285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.925792 (E_RNA) where: Base-Base interactions energy: -209.295 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.595 local terms energy: -75.035823 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -248.363924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.363924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.204348 (E_RNA) where: Base-Base interactions energy: -176.296 where: short stacking energy: -61.495 Base-Backbone interact. energy: -1.200 local terms energy: -71.708948 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.840 (S_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: 363 Temperature: 0.900000 Total energy: -330.174924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.174924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.228366 (E_RNA) where: Base-Base interactions energy: -237.158 where: short stacking energy: -93.056 Base-Backbone interact. energy: -0.321 local terms energy: -92.749430 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -25.243 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: 5 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -341.746843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.746843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.840784 (E_RNA) where: Base-Base interactions energy: -249.051 where: short stacking energy: -102.716 Base-Backbone interact. energy: -0.294 local terms energy: -92.495601 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -27.031 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: 1 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -326.895058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.895058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.930162 (E_RNA) where: Base-Base interactions energy: -235.686 where: short stacking energy: -87.731 Base-Backbone interact. energy: -0.684 local terms energy: -90.559682 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -24.032 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: 7 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -307.284414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.284414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.551737 (E_RNA) where: Base-Base interactions energy: -218.728 where: short stacking energy: -87.662 Base-Backbone interact. energy: -0.675 local terms energy: -88.148963 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -22.794 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: 4 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -305.253102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.253102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.394474 (E_RNA) where: Base-Base interactions energy: -214.576 where: short stacking energy: -84.900 Base-Backbone interact. energy: 0.037 local terms energy: -90.855463 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -21.391 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -285.718608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.718608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.951053 (E_RNA) where: Base-Base interactions energy: -202.427 where: short stacking energy: -70.329 Base-Backbone interact. energy: -0.390 local terms energy: -83.134703 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -19.229 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: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -271.918045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.918045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.225479 (E_RNA) where: Base-Base interactions energy: -205.293 where: short stacking energy: -75.729 Base-Backbone interact. energy: -0.625 local terms energy: -66.307458 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -12.180 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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -269.330995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.330995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.375137 (E_RNA) where: Base-Base interactions energy: -186.256 where: short stacking energy: -72.765 Base-Backbone interact. energy: -0.188 local terms energy: -82.931719 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -17.665 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: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -343.567878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.567878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.582623 (E_RNA) where: Base-Base interactions energy: -243.246 where: short stacking energy: -99.689 Base-Backbone interact. energy: -0.552 local terms energy: -99.784051 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -26.178 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: 8 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -317.210458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.210458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.434684 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -89.250 Base-Backbone interact. energy: -0.578 local terms energy: -94.830417 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -24.347 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: 7 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -319.641902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.641902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.822845 (E_RNA) where: Base-Base interactions energy: -222.333 where: short stacking energy: -77.183 Base-Backbone interact. energy: -0.619 local terms energy: -96.870497 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -23.093 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: 1 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -326.853211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.853211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.904283 (E_RNA) where: Base-Base interactions energy: -244.306 where: short stacking energy: -93.116 Base-Backbone interact. energy: -0.166 local terms energy: -82.432364 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -21.531 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: 4 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -313.023649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.023649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.218958 (E_RNA) where: Base-Base interactions energy: -224.678 where: short stacking energy: -89.849 Base-Backbone interact. energy: -0.780 local terms energy: -87.760339 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -23.061 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -312.393956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.393956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.603886 (E_RNA) where: Base-Base interactions energy: -222.531 where: short stacking energy: -83.289 Base-Backbone interact. energy: 1.200 local terms energy: -91.272770 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -23.191 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: 2 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -266.618085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.618085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.702120 (E_RNA) where: Base-Base interactions energy: -194.043 where: short stacking energy: -68.016 Base-Backbone interact. energy: -0.009 local terms energy: -72.649757 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -16.303 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: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -252.013727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.013727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.376852 (E_RNA) where: Base-Base interactions energy: -189.449 where: short stacking energy: -69.026 Base-Backbone interact. energy: -0.553 local terms energy: -62.375251 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -9.964 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -16.936 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: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -336.086810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.086810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.144475 (E_RNA) where: Base-Base interactions energy: -236.626 where: short stacking energy: -97.343 Base-Backbone interact. energy: -0.165 local terms energy: -99.352859 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -24.993 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: 365 Temperature: 0.964286 Total energy: -327.211375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.211375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.258135 (E_RNA) where: Base-Base interactions energy: -233.375 where: short stacking energy: -99.915 Base-Backbone interact. energy: -0.412 local terms energy: -93.471358 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -23.253 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: 8 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -318.620482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.620482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.666400 (E_RNA) where: Base-Base interactions energy: -220.751 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.898 local terms energy: -97.017481 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -25.408 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: 365 Temperature: 1.092857 Total energy: -322.209012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.209012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.254188 (E_RNA) where: Base-Base interactions energy: -234.258 where: short stacking energy: -88.359 Base-Backbone interact. energy: -0.752 local terms energy: -87.244656 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -22.984 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: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -310.546944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.546944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.546944 (E_RNA) where: Base-Base interactions energy: -221.790 where: short stacking energy: -82.371 Base-Backbone interact. energy: -0.123 local terms energy: -88.634304 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -20.698 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: 365 Temperature: 1.221429 Total energy: -301.941126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.941126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.333026 (E_RNA) where: Base-Base interactions energy: -218.122 where: short stacking energy: -91.642 Base-Backbone interact. energy: -0.191 local terms energy: -84.020289 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -22.713 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: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -268.601632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.601632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.730468 (E_RNA) where: Base-Base interactions energy: -185.398 where: short stacking energy: -70.782 Base-Backbone interact. energy: 0.995 local terms energy: -84.327510 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -19.889 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -260.030586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.030586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.473596 (E_RNA) where: Base-Base interactions energy: -183.957 where: short stacking energy: -68.715 Base-Backbone interact. energy: -0.371 local terms energy: -76.145919 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -14.525 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: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -337.710661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.710661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.813622 (E_RNA) where: Base-Base interactions energy: -235.532 where: short stacking energy: -96.809 Base-Backbone interact. energy: -0.989 local terms energy: -101.292815 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -23.263 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: 5 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -329.877748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.877748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.119562 (E_RNA) where: Base-Base interactions energy: -224.507 where: short stacking energy: -94.474 Base-Backbone interact. energy: -0.596 local terms energy: -105.016601 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -25.800 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: 8 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -310.184567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.184567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.250898 (E_RNA) where: Base-Base interactions energy: -220.275 where: short stacking energy: -83.632 Base-Backbone interact. energy: -0.373 local terms energy: -89.602756 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -21.298 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -293.746147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.746147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.767602 (E_RNA) where: Base-Base interactions energy: -216.396 where: short stacking energy: -79.040 Base-Backbone interact. energy: -0.810 local terms energy: -76.561466 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -17.691 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: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -303.955214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.955214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.194690 (E_RNA) where: Base-Base interactions energy: -221.238 where: short stacking energy: -79.856 Base-Backbone interact. energy: 1.302 local terms energy: -84.258812 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -18.885 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: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -291.491094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.491094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.646864 (E_RNA) where: Base-Base interactions energy: -205.843 where: short stacking energy: -82.658 Base-Backbone interact. energy: -0.106 local terms energy: -85.697805 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -18.622 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: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -265.648446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.648446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.842726 (E_RNA) where: Base-Base interactions energy: -190.334 where: short stacking energy: -75.903 Base-Backbone interact. energy: -0.146 local terms energy: -75.363183 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -17.583 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: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -244.212405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.212405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.625225 (E_RNA) where: Base-Base interactions energy: -180.298 where: short stacking energy: -67.220 Base-Backbone interact. energy: 3.281 local terms energy: -67.607427 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -9.342 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: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -328.670476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.670476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.917622 (E_RNA) where: Base-Base interactions energy: -233.069 where: short stacking energy: -91.001 Base-Backbone interact. energy: -1.061 local terms energy: -94.787351 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -25.571 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -315.671906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.671906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.292592 (E_RNA) where: Base-Base interactions energy: -221.120 where: short stacking energy: -92.916 Base-Backbone interact. energy: -0.880 local terms energy: -94.291929 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -21.504 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: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -329.512440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.512440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.736927 (E_RNA) where: Base-Base interactions energy: -239.585 where: short stacking energy: -94.930 Base-Backbone interact. energy: -0.523 local terms energy: -89.629111 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -24.782 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -305.474134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.474134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.650720 (E_RNA) where: Base-Base interactions energy: -218.293 where: short stacking energy: -78.241 Base-Backbone interact. energy: -0.629 local terms energy: -86.728178 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -20.262 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: 4 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -297.741684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.741684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.836529 (E_RNA) where: Base-Base interactions energy: -215.584 where: short stacking energy: -84.054 Base-Backbone interact. energy: -0.990 local terms energy: -81.262914 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -17.681 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: 3 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -280.512694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.512694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.512694 (E_RNA) where: Base-Base interactions energy: -205.598 where: short stacking energy: -76.336 Base-Backbone interact. energy: -0.126 local terms energy: -74.788269 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -272.753003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.753003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.941381 (E_RNA) where: Base-Base interactions energy: -213.132 where: short stacking energy: -78.124 Base-Backbone interact. energy: -0.500 local terms energy: -59.310126 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -14.608 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: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -258.292626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.292626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.490016 (E_RNA) where: Base-Base interactions energy: -185.909 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.759 local terms energy: -71.822196 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -9.577 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -327.539386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.539386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.544277 (E_RNA) where: Base-Base interactions energy: -236.866 where: short stacking energy: -101.671 Base-Backbone interact. energy: -1.247 local terms energy: -89.431381 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -25.056 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: 7 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -321.554419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.554419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.762617 (E_RNA) where: Base-Base interactions energy: -232.358 where: short stacking energy: -89.528 Base-Backbone interact. energy: -1.056 local terms energy: -88.348305 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -24.499 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: 1 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -312.640949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.640949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.837341 (E_RNA) where: Base-Base interactions energy: -221.080 where: short stacking energy: -81.160 Base-Backbone interact. energy: -0.362 local terms energy: -91.395526 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -20.713 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: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -325.101654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.101654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.376334 (E_RNA) where: Base-Base interactions energy: -231.417 where: short stacking energy: -96.867 Base-Backbone interact. energy: -1.189 local terms energy: -92.770727 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -23.359 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: 3 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -287.394641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.394641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.873956 (E_RNA) where: Base-Base interactions energy: -203.385 where: short stacking energy: -77.754 Base-Backbone interact. energy: 1.168 local terms energy: -85.656856 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -15.105 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -292.159401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.159401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.184153 (E_RNA) where: Base-Base interactions energy: -220.472 where: short stacking energy: -84.853 Base-Backbone interact. energy: 3.279 local terms energy: -74.991599 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -19.398 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: 6 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -266.235995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.235995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.478697 (E_RNA) where: Base-Base interactions energy: -193.071 where: short stacking energy: -75.387 Base-Backbone interact. energy: -0.055 local terms energy: -73.352745 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -14.936 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: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -280.271022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.271022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.271022 (E_RNA) where: Base-Base interactions energy: -202.996 where: short stacking energy: -72.191 Base-Backbone interact. energy: -0.402 local terms energy: -76.873480 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -324.152010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.152010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.332842 (E_RNA) where: Base-Base interactions energy: -227.381 where: short stacking energy: -93.630 Base-Backbone interact. energy: -0.444 local terms energy: -96.507468 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -25.150 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: 1 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -317.529138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.529138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.529138 (E_RNA) where: Base-Base interactions energy: -227.238 where: short stacking energy: -84.365 Base-Backbone interact. energy: -0.165 local terms energy: -90.125555 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -304.990518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.990518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.045085 (E_RNA) where: Base-Base interactions energy: -216.694 where: short stacking energy: -89.548 Base-Backbone interact. energy: -2.039 local terms energy: -86.312118 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -20.977 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: 5 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -326.301986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.301986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.576262 (E_RNA) where: Base-Base interactions energy: -229.222 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.780 local terms energy: -96.574793 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -23.416 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: 3 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -286.223708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.223708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.383755 (E_RNA) where: Base-Base interactions energy: -209.473 where: short stacking energy: -78.289 Base-Backbone interact. energy: -0.593 local terms energy: -76.317386 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -15.312 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -307.103546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.103546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.157269 (E_RNA) where: Base-Base interactions energy: -223.796 where: short stacking energy: -84.156 Base-Backbone interact. energy: -0.646 local terms energy: -82.715562 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -18.631 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: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -249.966477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.966477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.093324 (E_RNA) where: Base-Base interactions energy: -182.244 where: short stacking energy: -64.812 Base-Backbone interact. energy: -0.918 local terms energy: -66.931461 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -9.933 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -14.847 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: 369 Temperature: 1.350000 Total energy: -283.209755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.209755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.566121 (E_RNA) where: Base-Base interactions energy: -204.390 where: short stacking energy: -79.974 Base-Backbone interact. energy: -0.398 local terms energy: -78.778304 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -20.039 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: 370 Temperature: 0.900000 Total energy: -328.356780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.356780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.367457 (E_RNA) where: Base-Base interactions energy: -227.221 where: short stacking energy: -87.340 Base-Backbone interact. energy: -0.763 local terms energy: -100.383245 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -20.221 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: 8 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -333.223280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.223280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.271629 (E_RNA) where: Base-Base interactions energy: -239.340 where: short stacking energy: -96.469 Base-Backbone interact. energy: -0.541 local terms energy: -93.390235 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -23.744 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: 370 Temperature: 1.028571 Total energy: -324.354665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.354665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.388211 (E_RNA) where: Base-Base interactions energy: -234.712 where: short stacking energy: -95.448 Base-Backbone interact. energy: 0.563 local terms energy: -90.239214 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -25.030 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -309.512533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.512533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.536340 (E_RNA) where: Base-Base interactions energy: -221.767 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.726 local terms energy: -87.043612 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -19.845 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: 4 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -278.583389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.583389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.639140 (E_RNA) where: Base-Base interactions energy: -206.183 where: short stacking energy: -78.437 Base-Backbone interact. energy: 0.282 local terms energy: -72.738161 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -15.055 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: 3 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -290.584622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.584622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.821107 (E_RNA) where: Base-Base interactions energy: -202.178 where: short stacking energy: -71.568 Base-Backbone interact. energy: 0.192 local terms energy: -88.835684 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -17.845 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: 2 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -280.822444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.822444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.252840 (E_RNA) where: Base-Base interactions energy: -206.564 where: short stacking energy: -83.794 Base-Backbone interact. energy: 0.586 local terms energy: -75.274861 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -16.202 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: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -247.604915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.604915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.809521 (E_RNA) where: Base-Base interactions energy: -171.664 where: short stacking energy: -59.873 Base-Backbone interact. energy: -0.661 local terms energy: -75.484520 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -19.293 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: 371 Temperature: 0.900000 Total energy: -318.201099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.201099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.360881 (E_RNA) where: Base-Base interactions energy: -226.828 where: short stacking energy: -87.059 Base-Backbone interact. energy: -0.348 local terms energy: -91.184926 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -19.876 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: 5 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -321.009336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.009336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.088989 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -90.359 Base-Backbone interact. energy: -0.464 local terms energy: -88.948734 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -26.101 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: 8 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -330.428747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.428747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.455783 (E_RNA) where: Base-Base interactions energy: -236.313 where: short stacking energy: -87.398 Base-Backbone interact. energy: -0.444 local terms energy: -93.698734 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -23.186 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: 371 Temperature: 1.092857 Total energy: -302.228238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.228238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.271202 (E_RNA) where: Base-Base interactions energy: -218.271 where: short stacking energy: -84.813 Base-Backbone interact. energy: -0.763 local terms energy: -83.236812 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -19.823 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: 4 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -287.488766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.488766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.495551 (E_RNA) where: Base-Base interactions energy: -210.578 where: short stacking energy: -84.247 Base-Backbone interact. energy: -1.429 local terms energy: -75.489121 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -17.491 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: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -296.026087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.026087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.026087 (E_RNA) where: Base-Base interactions energy: -202.757 where: short stacking energy: -71.757 Base-Backbone interact. energy: -0.365 local terms energy: -92.903960 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -278.700783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.700783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.746837 (E_RNA) where: Base-Base interactions energy: -194.850 where: short stacking energy: -85.031 Base-Backbone interact. energy: -0.805 local terms energy: -83.091301 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -18.743 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: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -264.615035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.615035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.794139 (E_RNA) where: Base-Base interactions energy: -189.506 where: short stacking energy: -71.805 Base-Backbone interact. energy: 0.883 local terms energy: -76.170809 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -16.967 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -342.102748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.102748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.134077 (E_RNA) where: Base-Base interactions energy: -240.898 where: short stacking energy: -87.813 Base-Backbone interact. energy: -1.044 local terms energy: -100.192252 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -25.284 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: 1 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -327.644735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.644735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.682344 (E_RNA) where: Base-Base interactions energy: -228.418 where: short stacking energy: -84.298 Base-Backbone interact. energy: 0.168 local terms energy: -99.432568 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -22.864 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: 8 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -328.083275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.083275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.314440 (E_RNA) where: Base-Base interactions energy: -238.331 where: short stacking energy: -92.344 Base-Backbone interact. energy: -0.450 local terms energy: -89.534116 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -10.501 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -24.148 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: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -315.922191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.922191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.036962 (E_RNA) where: Base-Base interactions energy: -225.814 where: short stacking energy: -81.814 Base-Backbone interact. energy: -1.112 local terms energy: -89.111598 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -23.168 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: 3 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -304.677145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.677145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.825593 (E_RNA) where: Base-Base interactions energy: -223.473 where: short stacking energy: -85.294 Base-Backbone interact. energy: -0.392 local terms energy: -80.961121 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -23.822 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: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -267.331846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.331846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.392066 (E_RNA) where: Base-Base interactions energy: -195.391 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.266 local terms energy: -71.735229 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -17.579 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -250.009320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.009320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.126348 (E_RNA) where: Base-Base interactions energy: -187.153 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.124 local terms energy: -62.850137 where: bonds (distance) C4'-P energy: -7.494 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -11.256 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: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -283.792877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.792877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.838637 (E_RNA) where: Base-Base interactions energy: -203.723 where: short stacking energy: -77.666 Base-Backbone interact. energy: -0.761 local terms energy: -79.354186 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -18.674 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -335.825185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.825185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.874251 (E_RNA) where: Base-Base interactions energy: -239.076 where: short stacking energy: -90.043 Base-Backbone interact. energy: -0.603 local terms energy: -96.195636 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -24.213 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: 1 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -327.097551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.097551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.186442 (E_RNA) where: Base-Base interactions energy: -231.418 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.651 local terms energy: -95.117292 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -23.396 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: 8 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -330.389959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.389959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.509737 (E_RNA) where: Base-Base interactions energy: -229.451 where: short stacking energy: -92.377 Base-Backbone interact. energy: -0.794 local terms energy: -100.265495 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -24.790 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: 3 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -323.707354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.707354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.779345 (E_RNA) where: Base-Base interactions energy: -230.458 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.477 local terms energy: -92.844261 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -23.184 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -302.121921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.121921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.192556 (E_RNA) where: Base-Base interactions energy: -217.845 where: short stacking energy: -82.068 Base-Backbone interact. energy: -0.596 local terms energy: -83.751634 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -20.042 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -265.815068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.815068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.146286 (E_RNA) where: Base-Base interactions energy: -181.811 where: short stacking energy: -60.869 Base-Backbone interact. energy: -0.998 local terms energy: -83.336909 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -17.297 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: 373 Temperature: 1.285714 Total energy: -270.568922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.568922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.865889 (E_RNA) where: Base-Base interactions energy: -195.804 where: short stacking energy: -72.994 Base-Backbone interact. energy: 0.264 local terms energy: -75.326118 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -22.571 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: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -287.683661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.683661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.711316 (E_RNA) where: Base-Base interactions energy: -211.072 where: short stacking energy: -74.710 Base-Backbone interact. energy: -0.655 local terms energy: -75.983412 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -17.830 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: 374 Temperature: 0.900000 Total energy: -336.021410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.021410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.095873 (E_RNA) where: Base-Base interactions energy: -248.213 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.439 local terms energy: -87.443053 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -22.385 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: 5 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -328.142019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.142019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.239638 (E_RNA) where: Base-Base interactions energy: -242.688 where: short stacking energy: -94.809 Base-Backbone interact. energy: -1.077 local terms energy: -84.474108 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -23.730 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -327.911743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.911743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.929063 (E_RNA) where: Base-Base interactions energy: -238.939 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.267 local terms energy: -88.722852 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -24.572 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: 374 Temperature: 1.092857 Total energy: -305.409192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.409192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.678553 (E_RNA) where: Base-Base interactions energy: -219.196 where: short stacking energy: -79.669 Base-Backbone interact. energy: -0.084 local terms energy: -86.399225 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -15.986 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: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -292.449269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.449269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.579835 (E_RNA) where: Base-Base interactions energy: -208.765 where: short stacking energy: -81.574 Base-Backbone interact. energy: -1.411 local terms energy: -82.403805 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -18.882 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: 6 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -257.782900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.782900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.963346 (E_RNA) where: Base-Base interactions energy: -182.409 where: short stacking energy: -63.658 Base-Backbone interact. energy: -0.052 local terms energy: -75.502296 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -10.701 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -278.470192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.470192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.559678 (E_RNA) where: Base-Base interactions energy: -196.852 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.036 local terms energy: -81.671197 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -18.559 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: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -260.833496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.833496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.975008 (E_RNA) where: Base-Base interactions energy: -190.936 where: short stacking energy: -75.117 Base-Backbone interact. energy: 0.432 local terms energy: -70.471085 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -15.532 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: 375 Temperature: 0.900000 Total energy: -332.956446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.956446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.101055 (E_RNA) where: Base-Base interactions energy: -237.541 where: short stacking energy: -85.905 Base-Backbone interact. energy: 1.152 local terms energy: -96.711717 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -23.981 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: 3 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -338.355161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.355161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.431558 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -91.862 Base-Backbone interact. energy: -0.267 local terms energy: -98.114609 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -21.713 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: 5 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -317.196081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.196081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.485012 (E_RNA) where: Base-Base interactions energy: -226.959 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.606 local terms energy: -89.919915 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -26.153 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -311.888906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.888906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.893534 (E_RNA) where: Base-Base interactions energy: -226.225 where: short stacking energy: -94.398 Base-Backbone interact. energy: -0.438 local terms energy: -85.230422 where: bonds (distance) C4'-P energy: -8.049 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -22.603 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: 8 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -293.809363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.809363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.890686 (E_RNA) where: Base-Base interactions energy: -220.415 where: short stacking energy: -81.667 Base-Backbone interact. energy: -0.414 local terms energy: -73.061408 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -16.427 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: 375 Temperature: 1.221429 Total energy: -288.131927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.131927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.477474 (E_RNA) where: Base-Base interactions energy: -206.831 where: short stacking energy: -74.383 Base-Backbone interact. energy: -0.504 local terms energy: -81.142179 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -17.902 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -270.763367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.763367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.067204 (E_RNA) where: Base-Base interactions energy: -200.717 where: short stacking energy: -78.242 Base-Backbone interact. energy: -1.350 local terms energy: -69.000159 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -14.882 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: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -271.350668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.350668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.564914 (E_RNA) where: Base-Base interactions energy: -195.063 where: short stacking energy: -68.529 Base-Backbone interact. energy: -0.152 local terms energy: -76.350457 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -17.366 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: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -336.385343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.385343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.409612 (E_RNA) where: Base-Base interactions energy: -243.485 where: short stacking energy: -90.530 Base-Backbone interact. energy: 0.358 local terms energy: -93.282667 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -23.560 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: 376 Temperature: 0.964286 Total energy: -339.686514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.686514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.805396 (E_RNA) where: Base-Base interactions energy: -244.839 where: short stacking energy: -93.757 Base-Backbone interact. energy: 3.130 local terms energy: -98.096818 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -22.796 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -313.993711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.993711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.143224 (E_RNA) where: Base-Base interactions energy: -228.642 where: short stacking energy: -87.767 Base-Backbone interact. energy: 2.024 local terms energy: -87.525601 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -23.462 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -319.308754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.308754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.416332 (E_RNA) where: Base-Base interactions energy: -222.176 where: short stacking energy: -94.276 Base-Backbone interact. energy: -0.697 local terms energy: -96.543478 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -24.640 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -302.917715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.917715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.958878 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -85.008 Base-Backbone interact. energy: -0.521 local terms energy: -94.408501 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -22.713 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: 2 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -281.225087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.225087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.425189 (E_RNA) where: Base-Base interactions energy: -203.270 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.378 local terms energy: -77.776982 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -13.572 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: 376 Temperature: 1.285714 Total energy: -265.162998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.162998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.219011 (E_RNA) where: Base-Base interactions energy: -189.287 where: short stacking energy: -69.519 Base-Backbone interact. energy: 2.631 local terms energy: -78.562886 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -15.553 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: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -249.553499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.553499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.748430 (E_RNA) where: Base-Base interactions energy: -175.351 where: short stacking energy: -65.763 Base-Backbone interact. energy: -0.947 local terms energy: -73.450476 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -13.309 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -334.455038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.455038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.535966 (E_RNA) where: Base-Base interactions energy: -237.840 where: short stacking energy: -94.453 Base-Backbone interact. energy: -0.454 local terms energy: -96.241700 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -22.202 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: 377 Temperature: 0.964286 Total energy: -329.925744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.925744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.171503 (E_RNA) where: Base-Base interactions energy: -236.050 where: short stacking energy: -95.017 Base-Backbone interact. energy: -0.799 local terms energy: -93.322895 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -25.960 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: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -323.285236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.285236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.419779 (E_RNA) where: Base-Base interactions energy: -223.676 where: short stacking energy: -87.496 Base-Backbone interact. energy: -0.095 local terms energy: -99.648561 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -25.214 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -316.272137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.272137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.389866 (E_RNA) where: Base-Base interactions energy: -218.806 where: short stacking energy: -82.057 Base-Backbone interact. energy: -0.551 local terms energy: -97.032649 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -26.370 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: 8 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -303.807592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.807592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.840124 (E_RNA) where: Base-Base interactions energy: -210.457 where: short stacking energy: -83.740 Base-Backbone interact. energy: -0.340 local terms energy: -93.042976 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -25.449 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: 2 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -289.211422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.211422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.514887 (E_RNA) where: Base-Base interactions energy: -200.621 where: short stacking energy: -79.828 Base-Backbone interact. energy: -1.007 local terms energy: -87.887031 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -24.294 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: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -275.632549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.632549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.775272 (E_RNA) where: Base-Base interactions energy: -205.004 where: short stacking energy: -74.761 Base-Backbone interact. energy: -0.480 local terms energy: -70.291979 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -15.250 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: 377 Temperature: 1.350000 Total energy: -254.497706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.497706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.619828 (E_RNA) where: Base-Base interactions energy: -182.448 where: short stacking energy: -69.404 Base-Backbone interact. energy: -0.840 local terms energy: -71.331310 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -15.752 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: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -348.887516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.887516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.922402 (E_RNA) where: Base-Base interactions energy: -249.660 where: short stacking energy: -106.334 Base-Backbone interact. energy: -0.476 local terms energy: -98.786271 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -24.291 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: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -347.171986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.171986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.301788 (E_RNA) where: Base-Base interactions energy: -252.308 where: short stacking energy: -94.378 Base-Backbone interact. energy: 1.106 local terms energy: -96.099616 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -20.686 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: 3 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -312.937370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.937370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.231864 (E_RNA) where: Base-Base interactions energy: -224.278 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.336 local terms energy: -88.618246 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -20.673 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: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -294.756369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.756369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.074787 (E_RNA) where: Base-Base interactions energy: -218.867 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.895 local terms energy: -75.313291 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -24.212 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -303.127259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.127259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.400938 (E_RNA) where: Base-Base interactions energy: -218.552 where: short stacking energy: -92.590 Base-Backbone interact. energy: 1.143 local terms energy: -85.991599 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -20.646 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -299.373115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.373115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.667543 (E_RNA) where: Base-Base interactions energy: -213.621 where: short stacking energy: -72.536 Base-Backbone interact. energy: -1.115 local terms energy: -84.931145 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -17.627 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: 378 Temperature: 1.285714 Total energy: -278.106147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.106147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.338818 (E_RNA) where: Base-Base interactions energy: -202.703 where: short stacking energy: -77.742 Base-Backbone interact. energy: -0.624 local terms energy: -75.012370 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -16.872 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: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -265.647731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.647731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.692545 (E_RNA) where: Base-Base interactions energy: -187.160 where: short stacking energy: -68.740 Base-Backbone interact. energy: -0.047 local terms energy: -78.485657 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -15.473 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: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -344.655312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.655312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.759417 (E_RNA) where: Base-Base interactions energy: -245.371 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.499 local terms energy: -98.889359 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -26.908 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: 379 Temperature: 0.964286 Total energy: -322.814585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.814585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.879484 (E_RNA) where: Base-Base interactions energy: -233.657 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.121 local terms energy: -89.101022 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -22.194 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: 1 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -330.288549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.288549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.471436 (E_RNA) where: Base-Base interactions energy: -240.296 where: short stacking energy: -95.586 Base-Backbone interact. energy: 0.399 local terms energy: -90.574853 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -22.390 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: 379 Temperature: 1.092857 Total energy: -310.335055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.335055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.438591 (E_RNA) where: Base-Base interactions energy: -230.950 where: short stacking energy: -92.280 Base-Backbone interact. energy: -0.907 local terms energy: -78.581401 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -22.959 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: 2 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -306.833927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.833927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.050987 (E_RNA) where: Base-Base interactions energy: -229.347 where: short stacking energy: -84.910 Base-Backbone interact. energy: -0.918 local terms energy: -76.786683 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -17.959 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: 379 Temperature: 1.221429 Total energy: -275.467427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.467427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.774425 (E_RNA) where: Base-Base interactions energy: -190.033 where: short stacking energy: -65.629 Base-Backbone interact. energy: -0.401 local terms energy: -85.340625 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -18.703 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: 8 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -286.659301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.659301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.934520 (E_RNA) where: Base-Base interactions energy: -199.202 where: short stacking energy: -74.689 Base-Backbone interact. energy: -0.402 local terms energy: -87.330409 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -26.419 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: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -259.994753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.994753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.420975 (E_RNA) where: Base-Base interactions energy: -180.380 where: short stacking energy: -70.208 Base-Backbone interact. energy: -0.737 local terms energy: -79.303872 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -17.130 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: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -343.975320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.975320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.034143 (E_RNA) where: Base-Base interactions energy: -247.663 where: short stacking energy: -102.564 Base-Backbone interact. energy: -0.675 local terms energy: -95.695664 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -26.048 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: 3 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -314.475932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.475932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.475932 (E_RNA) where: Base-Base interactions energy: -234.709 where: short stacking energy: -86.682 Base-Backbone interact. energy: -0.395 local terms energy: -79.371617 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -313.068785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.068785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.074592 (E_RNA) where: Base-Base interactions energy: -221.254 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.463 local terms energy: -91.357006 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -26.361 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: 1 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -322.109152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.109152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.167080 (E_RNA) where: Base-Base interactions energy: -236.276 where: short stacking energy: -88.873 Base-Backbone interact. energy: -0.457 local terms energy: -85.433902 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -22.954 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: 6 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -284.516212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.516212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.560621 (E_RNA) where: Base-Base interactions energy: -216.060 where: short stacking energy: -84.304 Base-Backbone interact. energy: 0.525 local terms energy: -69.026295 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -7.055 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -18.837 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: 380 Temperature: 1.221429 Total energy: -297.110830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.110830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.137356 (E_RNA) where: Base-Base interactions energy: -214.516 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.536 local terms energy: -82.085347 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -13.803 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -289.485172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.485172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.521885 (E_RNA) where: Base-Base interactions energy: -204.122 where: short stacking energy: -78.413 Base-Backbone interact. energy: -0.326 local terms energy: -85.074052 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -22.670 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -265.007761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.007761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.095860 (E_RNA) where: Base-Base interactions energy: -199.666 where: short stacking energy: -72.741 Base-Backbone interact. energy: -0.386 local terms energy: -65.043410 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -15.764 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: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -346.358515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.358515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.518320 (E_RNA) where: Base-Base interactions energy: -248.894 where: short stacking energy: -101.084 Base-Backbone interact. energy: -0.864 local terms energy: -96.760218 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -24.865 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: 5 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -335.011268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.011268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.011268 (E_RNA) where: Base-Base interactions energy: -239.606 where: short stacking energy: -95.966 Base-Backbone interact. energy: -0.401 local terms energy: -95.004203 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -303.406727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.406727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.643050 (E_RNA) where: Base-Base interactions energy: -224.498 where: short stacking energy: -86.396 Base-Backbone interact. energy: 0.074 local terms energy: -79.219554 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -17.940 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: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -322.572781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.572781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.681106 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -88.152 Base-Backbone interact. energy: -0.611 local terms energy: -88.725470 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -24.266 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -284.605076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.605076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.858971 (E_RNA) where: Base-Base interactions energy: -211.789 where: short stacking energy: -78.130 Base-Backbone interact. energy: -0.333 local terms energy: -72.737342 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -18.746 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: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -302.963276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.963276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.014896 (E_RNA) where: Base-Base interactions energy: -222.175 where: short stacking energy: -86.556 Base-Backbone interact. energy: -0.294 local terms energy: -80.545886 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -19.918 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -287.696612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.696612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.775444 (E_RNA) where: Base-Base interactions energy: -207.651 where: short stacking energy: -80.947 Base-Backbone interact. energy: -1.002 local terms energy: -79.121870 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -17.414 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -274.948990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.948990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.203655 (E_RNA) where: Base-Base interactions energy: -198.457 where: short stacking energy: -75.427 Base-Backbone interact. energy: 0.676 local terms energy: -77.422934 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -14.800 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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -337.124805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.124805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.124805 (E_RNA) where: Base-Base interactions energy: -233.200 where: short stacking energy: -94.346 Base-Backbone interact. energy: 0.065 local terms energy: -103.989870 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -333.090365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.090365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.175859 (E_RNA) where: Base-Base interactions energy: -239.091 where: short stacking energy: -90.584 Base-Backbone interact. energy: -1.878 local terms energy: -92.206750 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -21.449 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: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -326.663101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.663101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.989236 (E_RNA) where: Base-Base interactions energy: -243.227 where: short stacking energy: -99.235 Base-Backbone interact. energy: 0.157 local terms energy: -83.919655 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -20.950 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: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -312.631408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.631408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.803751 (E_RNA) where: Base-Base interactions energy: -219.903 where: short stacking energy: -81.821 Base-Backbone interact. energy: -0.155 local terms energy: -92.745852 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -21.748 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: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -298.365959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.365959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.696764 (E_RNA) where: Base-Base interactions energy: -210.663 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.445 local terms energy: -87.588102 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -21.842 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: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -302.637590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.637590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.665806 (E_RNA) where: Base-Base interactions energy: -207.456 where: short stacking energy: -75.143 Base-Backbone interact. energy: -0.462 local terms energy: -94.747763 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -22.826 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: 4 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -274.032351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.032351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.276016 (E_RNA) where: Base-Base interactions energy: -190.032 where: short stacking energy: -76.131 Base-Backbone interact. energy: -0.922 local terms energy: -83.321428 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -21.106 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -282.799659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.799659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.874853 (E_RNA) where: Base-Base interactions energy: -196.058 where: short stacking energy: -76.425 Base-Backbone interact. energy: -1.566 local terms energy: -85.250909 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -21.270 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: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -338.047937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.047937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.131907 (E_RNA) where: Base-Base interactions energy: -245.288 where: short stacking energy: -101.531 Base-Backbone interact. energy: -1.316 local terms energy: -91.528259 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -26.526 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: 7 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -323.957268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.957268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.057247 (E_RNA) where: Base-Base interactions energy: -228.120 where: short stacking energy: -84.977 Base-Backbone interact. energy: -0.774 local terms energy: -95.163432 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -21.591 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: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -323.515295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.515295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.689355 (E_RNA) where: Base-Base interactions energy: -236.154 where: short stacking energy: -96.419 Base-Backbone interact. energy: 3.627 local terms energy: -91.162597 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -22.507 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: 8 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -294.622216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.622216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.684171 (E_RNA) where: Base-Base interactions energy: -224.042 where: short stacking energy: -82.665 Base-Backbone interact. energy: 0.350 local terms energy: -70.991850 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -8.940 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -17.823 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: 3 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -305.336385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.336385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.625401 (E_RNA) where: Base-Base interactions energy: -220.802 where: short stacking energy: -81.260 Base-Backbone interact. energy: -0.451 local terms energy: -84.372517 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -22.056 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: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -286.327576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.327576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.603097 (E_RNA) where: Base-Base interactions energy: -201.335 where: short stacking energy: -77.608 Base-Backbone interact. energy: -1.063 local terms energy: -84.205527 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -20.333 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: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -281.990490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.990490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.241675 (E_RNA) where: Base-Base interactions energy: -206.023 where: short stacking energy: -76.495 Base-Backbone interact. energy: -0.709 local terms energy: -75.509376 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -13.250 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: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -266.170921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.170921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.413253 (E_RNA) where: Base-Base interactions energy: -185.334 where: short stacking energy: -72.153 Base-Backbone interact. energy: -0.101 local terms energy: -80.978510 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -18.187 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: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -339.654822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.654822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.914969 (E_RNA) where: Base-Base interactions energy: -237.119 where: short stacking energy: -100.413 Base-Backbone interact. energy: -0.806 local terms energy: -101.989755 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -25.812 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: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -333.638882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.638882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.794214 (E_RNA) where: Base-Base interactions energy: -243.360 where: short stacking energy: -104.053 Base-Backbone interact. energy: -0.471 local terms energy: -89.962601 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -25.110 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: 1 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -320.278797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.278797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.389675 (E_RNA) where: Base-Base interactions energy: -232.624 where: short stacking energy: -98.914 Base-Backbone interact. energy: -0.596 local terms energy: -87.170017 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -24.619 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: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -300.208341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.208341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.412474 (E_RNA) where: Base-Base interactions energy: -221.920 where: short stacking energy: -87.373 Base-Backbone interact. energy: -0.337 local terms energy: -78.155716 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -19.309 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: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -312.772443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.772443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.859362 (E_RNA) where: Base-Base interactions energy: -226.607 where: short stacking energy: -89.909 Base-Backbone interact. energy: -0.583 local terms energy: -85.668790 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -22.894 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: 6 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -291.934876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.934876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.085721 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.282 local terms energy: -77.902095 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -21.223 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: 384 Temperature: 1.285714 Total energy: -284.756686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.756686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.875252 (E_RNA) where: Base-Base interactions energy: -199.204 where: short stacking energy: -72.093 Base-Backbone interact. energy: 1.848 local terms energy: -87.519372 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -17.253 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: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -263.315226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.315226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.046795 (E_RNA) where: Base-Base interactions energy: -196.886 where: short stacking energy: -65.434 Base-Backbone interact. energy: -0.407 local terms energy: -66.753401 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -17.489 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -327.039180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.039180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.042099 (E_RNA) where: Base-Base interactions energy: -227.679 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.842 local terms energy: -98.521652 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -23.560 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -319.657246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.657246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.686006 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -91.994 Base-Backbone interact. energy: -1.223 local terms energy: -92.174027 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -20.517 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -332.827982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.827982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.956740 (E_RNA) where: Base-Base interactions energy: -234.847 where: short stacking energy: -96.627 Base-Backbone interact. energy: -0.634 local terms energy: -97.476197 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -25.233 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -317.102015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.102015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.212634 (E_RNA) where: Base-Base interactions energy: -228.848 where: short stacking energy: -88.831 Base-Backbone interact. energy: -1.117 local terms energy: -87.248456 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -21.376 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: 8 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -303.765332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.765332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.994510 (E_RNA) where: Base-Base interactions energy: -214.338 where: short stacking energy: -82.736 Base-Backbone interact. energy: -0.178 local terms energy: -89.478796 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -24.311 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: 385 Temperature: 1.221429 Total energy: -274.278879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.278879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.428348 (E_RNA) where: Base-Base interactions energy: -193.789 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.463 local terms energy: -80.176929 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -12.827 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: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -284.915703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.915703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.939571 (E_RNA) where: Base-Base interactions energy: -205.854 where: short stacking energy: -76.881 Base-Backbone interact. energy: 0.270 local terms energy: -79.355414 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -3.532 tors. eta vs tors. theta energy: -22.521 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: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -262.846636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.846636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.284170 (E_RNA) where: Base-Base interactions energy: -178.054 where: short stacking energy: -74.286 Base-Backbone interact. energy: -0.286 local terms energy: -84.944183 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. 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: -326.222919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.222919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.241303 (E_RNA) where: Base-Base interactions energy: -233.727 where: short stacking energy: -93.470 Base-Backbone interact. energy: -0.356 local terms energy: -92.158194 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -22.766 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: 7 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -330.491592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.491592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.574979 (E_RNA) where: Base-Base interactions energy: -229.727 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.241 local terms energy: -100.606445 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -24.652 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -312.495682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.495682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.577606 (E_RNA) where: Base-Base interactions energy: -216.565 where: short stacking energy: -76.814 Base-Backbone interact. energy: -0.487 local terms energy: -95.526349 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -21.904 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: 5 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -322.880670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.880670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.905972 (E_RNA) where: Base-Base interactions energy: -230.322 where: short stacking energy: -88.416 Base-Backbone interact. energy: -0.619 local terms energy: -91.965175 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -26.223 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: 2 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -294.198583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.198583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.325376 (E_RNA) where: Base-Base interactions energy: -218.122 where: short stacking energy: -79.489 Base-Backbone interact. energy: 0.930 local terms energy: -77.133614 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -14.900 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: 8 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -299.417045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.417045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.523746 (E_RNA) where: Base-Base interactions energy: -223.055 where: short stacking energy: -80.221 Base-Backbone interact. energy: -0.018 local terms energy: -76.450192 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -17.915 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: 4 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -261.347288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.347288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.503141 (E_RNA) where: Base-Base interactions energy: -188.980 where: short stacking energy: -69.665 Base-Backbone interact. energy: -0.661 local terms energy: -71.862015 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -16.000 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: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -268.998900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.998900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.399241 (E_RNA) where: Base-Base interactions energy: -194.228 where: short stacking energy: -59.315 Base-Backbone interact. energy: -0.706 local terms energy: -74.465548 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -12.743 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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -340.917849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.917849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.026646 (E_RNA) where: Base-Base interactions energy: -246.038 where: short stacking energy: -100.492 Base-Backbone interact. energy: -0.594 local terms energy: -94.395223 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -24.755 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: 387 Temperature: 0.964286 Total energy: -315.789838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.789838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.912630 (E_RNA) where: Base-Base interactions energy: -223.505 where: short stacking energy: -89.052 Base-Backbone interact. energy: -0.955 local terms energy: -91.452948 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -23.294 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: 3 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -314.192249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.192249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.192309 (E_RNA) where: Base-Base interactions energy: -223.554 where: short stacking energy: -85.831 Base-Backbone interact. energy: -0.663 local terms energy: -89.975205 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -313.590984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.590984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.620575 (E_RNA) where: Base-Base interactions energy: -232.150 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.014 local terms energy: -81.456431 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -25.158 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: 2 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -274.219759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.219759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.245107 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -79.862 Base-Backbone interact. energy: -0.804 local terms energy: -72.450136 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -14.947 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: 387 Temperature: 1.221429 Total energy: -277.581963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.581963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.619466 (E_RNA) where: Base-Base interactions energy: -196.784 where: short stacking energy: -68.155 Base-Backbone interact. energy: -0.601 local terms energy: -80.234380 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -20.658 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: 8 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -290.791168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.791168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.873310 (E_RNA) where: Base-Base interactions energy: -223.168 where: short stacking energy: -83.028 Base-Backbone interact. energy: -0.566 local terms energy: -67.138763 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -8.135 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -19.457 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: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -269.969192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.969192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.147083 (E_RNA) where: Base-Base interactions energy: -195.762 where: short stacking energy: -78.647 Base-Backbone interact. energy: 0.877 local terms energy: -75.261547 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -22.048 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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -324.977456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.977456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.206463 (E_RNA) where: Base-Base interactions energy: -233.451 where: short stacking energy: -92.329 Base-Backbone interact. energy: 0.345 local terms energy: -92.101157 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -22.614 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -332.878908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.878908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.978687 (E_RNA) where: Base-Base interactions energy: -233.907 where: short stacking energy: -94.097 Base-Backbone interact. energy: -0.544 local terms energy: -98.527761 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -24.118 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: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -319.017209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.017209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.291756 (E_RNA) where: Base-Base interactions energy: -226.562 where: short stacking energy: -90.899 Base-Backbone interact. energy: -0.729 local terms energy: -92.000232 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -22.582 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: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -314.036423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.036423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.165376 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.634 local terms energy: -91.379941 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -25.496 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: 388 Temperature: 1.157143 Total energy: -305.775830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.775830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.890266 (E_RNA) where: Base-Base interactions energy: -223.981 where: short stacking energy: -94.289 Base-Backbone interact. energy: -0.308 local terms energy: -81.601273 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -21.452 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: 2 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -266.752898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.752898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.215200 (E_RNA) where: Base-Base interactions energy: -193.346 where: short stacking energy: -70.314 Base-Backbone interact. energy: -0.868 local terms energy: -73.001281 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -15.672 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: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -292.781425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.781425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.816992 (E_RNA) where: Base-Base interactions energy: -213.599 where: short stacking energy: -82.492 Base-Backbone interact. energy: -0.473 local terms energy: -78.744817 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -21.047 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: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -256.649042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.649042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.698244 (E_RNA) where: Base-Base interactions energy: -191.943 where: short stacking energy: -70.475 Base-Backbone interact. energy: -0.280 local terms energy: -64.475100 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -16.813 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: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -323.237164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.237164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.302171 (E_RNA) where: Base-Base interactions energy: -224.410 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.252 local terms energy: -98.639564 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -24.722 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: 1 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -329.120253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.120253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.169518 (E_RNA) where: Base-Base interactions energy: -237.286 where: short stacking energy: -90.020 Base-Backbone interact. energy: -0.299 local terms energy: -91.584581 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -21.931 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: 3 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -311.448844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.448844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.701428 (E_RNA) where: Base-Base interactions energy: -222.248 where: short stacking energy: -93.014 Base-Backbone interact. energy: -0.246 local terms energy: -89.207501 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -18.761 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: 389 Temperature: 1.092857 Total energy: -282.114152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.114152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.191400 (E_RNA) where: Base-Base interactions energy: -202.478 where: short stacking energy: -77.562 Base-Backbone interact. energy: -0.326 local terms energy: -79.387402 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -18.453 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: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -304.372319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.372319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.507460 (E_RNA) where: Base-Base interactions energy: -218.200 where: short stacking energy: -87.381 Base-Backbone interact. energy: -0.729 local terms energy: -85.578854 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -22.870 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: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -307.700209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.700209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.776565 (E_RNA) where: Base-Base interactions energy: -219.180 where: short stacking energy: -93.473 Base-Backbone interact. energy: -0.667 local terms energy: -87.929174 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -25.500 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -272.241085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.241085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.503487 (E_RNA) where: Base-Base interactions energy: -204.472 where: short stacking energy: -73.584 Base-Backbone interact. energy: -0.550 local terms energy: -67.481591 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -14.364 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: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -268.841953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.841953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.134241 (E_RNA) where: Base-Base interactions energy: -201.546 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.629 local terms energy: -66.958897 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -17.274 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -332.432226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.432226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.554950 (E_RNA) where: Base-Base interactions energy: -232.610 where: short stacking energy: -93.917 Base-Backbone interact. energy: -0.393 local terms energy: -99.552420 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -26.148 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: 1 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -329.526323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.526323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.562356 (E_RNA) where: Base-Base interactions energy: -234.484 where: short stacking energy: -87.277 Base-Backbone interact. energy: 0.782 local terms energy: -95.860315 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -19.925 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: 390 Temperature: 1.028571 Total energy: -326.396600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.396600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.432971 (E_RNA) where: Base-Base interactions energy: -225.351 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.494 local terms energy: -100.588514 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -24.179 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: 4 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -301.770448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.770448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.932780 (E_RNA) where: Base-Base interactions energy: -213.431 where: short stacking energy: -76.498 Base-Backbone interact. energy: -0.959 local terms energy: -87.543099 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -16.256 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: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -297.912614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.912614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.040950 (E_RNA) where: Base-Base interactions energy: -210.170 where: short stacking energy: -80.553 Base-Backbone interact. energy: 0.504 local terms energy: -88.375362 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -23.267 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: 5 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -298.835423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.835423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.835423 (E_RNA) where: Base-Base interactions energy: -226.644 where: short stacking energy: -88.415 Base-Backbone interact. energy: 2.416 local terms energy: -74.607945 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -283.038014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.038014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.076809 (E_RNA) where: Base-Base interactions energy: -208.579 where: short stacking energy: -78.745 Base-Backbone interact. energy: 1.035 local terms energy: -75.532822 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -20.832 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: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -281.196127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.196127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099869 (E_RNA) where: Base-Base interactions energy: -204.925 where: short stacking energy: -83.915 Base-Backbone interact. energy: 1.006 local terms energy: -78.180434 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -334.565197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.565197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.802131 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -94.758 Base-Backbone interact. energy: -0.968 local terms energy: -99.287458 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -23.520 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: 3 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -319.495707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.495707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.943070 (E_RNA) where: Base-Base interactions energy: -230.839 where: short stacking energy: -93.724 Base-Backbone interact. energy: -0.363 local terms energy: -88.740786 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -321.109050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.109050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.300589 (E_RNA) where: Base-Base interactions energy: -227.362 where: short stacking energy: -89.492 Base-Backbone interact. energy: -0.583 local terms energy: -93.355658 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -21.554 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: 391 Temperature: 1.092857 Total energy: -310.015919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.015919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.193946 (E_RNA) where: Base-Base interactions energy: -219.632 where: short stacking energy: -82.641 Base-Backbone interact. energy: -0.539 local terms energy: -90.022912 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -21.924 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: 4 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -290.881326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.881326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.963887 (E_RNA) where: Base-Base interactions energy: -212.493 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.450 local terms energy: -78.021570 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -14.541 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: 391 Temperature: 1.221429 Total energy: -298.911425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.911425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.924519 (E_RNA) where: Base-Base interactions energy: -211.491 where: short stacking energy: -77.425 Base-Backbone interact. energy: -1.367 local terms energy: -86.066596 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -22.082 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: 6 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -261.000982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.000982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.236501 (E_RNA) where: Base-Base interactions energy: -187.128 where: short stacking energy: -68.411 Base-Backbone interact. energy: -0.468 local terms energy: -73.640664 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -15.791 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: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -286.934502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.934502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.098895 (E_RNA) where: Base-Base interactions energy: -213.103 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.746 local terms energy: -73.249958 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -21.440 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: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -334.021826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.021826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.062851 (E_RNA) where: Base-Base interactions energy: -234.551 where: short stacking energy: -94.885 Base-Backbone interact. energy: -0.319 local terms energy: -99.192461 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -25.484 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: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -323.622019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.622019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.644354 (E_RNA) where: Base-Base interactions energy: -229.852 where: short stacking energy: -88.931 Base-Backbone interact. energy: 1.446 local terms energy: -95.238353 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -20.867 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: 392 Temperature: 1.028571 Total energy: -320.875231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.875231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.164764 (E_RNA) where: Base-Base interactions energy: -227.322 where: short stacking energy: -84.262 Base-Backbone interact. energy: -0.014 local terms energy: -93.829039 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -24.294 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: 1 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -311.671442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.671442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.800186 (E_RNA) where: Base-Base interactions energy: -213.132 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.711 local terms energy: -97.957700 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -21.850 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: 5 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -292.239446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.239446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.403965 (E_RNA) where: Base-Base interactions energy: -214.244 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.203 local terms energy: -77.957263 where: bonds (distance) C4'-P energy: -5.354 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -23.889 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: 4 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -278.302918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.302918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.790864 (E_RNA) where: Base-Base interactions energy: -208.165 where: short stacking energy: -79.048 Base-Backbone interact. energy: -0.602 local terms energy: -70.024129 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -14.249 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: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -284.443801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.443801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.535483 (E_RNA) where: Base-Base interactions energy: -200.226 where: short stacking energy: -76.259 Base-Backbone interact. energy: -0.861 local terms energy: -83.447864 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -19.796 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -259.083631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.083631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.388600 (E_RNA) where: Base-Base interactions energy: -188.631 where: short stacking energy: -63.870 Base-Backbone interact. energy: -0.298 local terms energy: -70.458639 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -18.969 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: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -321.539156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.539156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.604862 (E_RNA) where: Base-Base interactions energy: -229.887 where: short stacking energy: -86.566 Base-Backbone interact. energy: -0.258 local terms energy: -91.460111 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -22.147 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: 8 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -322.101686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.101686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.380238 (E_RNA) where: Base-Base interactions energy: -231.135 where: short stacking energy: -90.682 Base-Backbone interact. energy: -0.733 local terms energy: -90.512440 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -19.444 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: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -317.642876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.642876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.805973 (E_RNA) where: Base-Base interactions energy: -221.025 where: short stacking energy: -84.017 Base-Backbone interact. energy: -0.532 local terms energy: -96.248294 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -22.763 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: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -307.993435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.993435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.207115 (E_RNA) where: Base-Base interactions energy: -223.535 where: short stacking energy: -81.886 Base-Backbone interact. energy: -0.731 local terms energy: -83.941177 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -20.269 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: 5 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -286.365710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.365710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.826382 (E_RNA) where: Base-Base interactions energy: -199.790 where: short stacking energy: -78.288 Base-Backbone interact. energy: -0.998 local terms energy: -86.038658 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -20.512 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -278.554121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.554121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.612087 (E_RNA) where: Base-Base interactions energy: -201.085 where: short stacking energy: -69.727 Base-Backbone interact. energy: -2.524 local terms energy: -75.002419 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -17.271 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: 4 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -278.195167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.195167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.830024 (E_RNA) where: Base-Base interactions energy: -201.706 where: short stacking energy: -78.673 Base-Backbone interact. energy: -0.218 local terms energy: -76.906533 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -18.024 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: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -277.947944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.947944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.286536 (E_RNA) where: Base-Base interactions energy: -200.185 where: short stacking energy: -67.667 Base-Backbone interact. energy: -0.677 local terms energy: -77.423989 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -14.181 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -345.264467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.264467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.367020 (E_RNA) where: Base-Base interactions energy: -239.836 where: short stacking energy: -96.611 Base-Backbone interact. energy: -0.147 local terms energy: -105.383752 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -23.295 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: 7 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -313.980966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.980966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.111238 (E_RNA) where: Base-Base interactions energy: -219.456 where: short stacking energy: -82.594 Base-Backbone interact. energy: -0.750 local terms energy: -93.904502 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -21.234 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: 1 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -318.163956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.163956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.239305 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -89.952 Base-Backbone interact. energy: -0.726 local terms energy: -88.520485 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -20.585 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: 3 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -316.051202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.051202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.456556 (E_RNA) where: Base-Base interactions energy: -232.544 where: short stacking energy: -85.652 Base-Backbone interact. energy: -0.457 local terms energy: -83.456198 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -22.069 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: 2 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -286.245303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.245303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.305797 (E_RNA) where: Base-Base interactions energy: -205.477 where: short stacking energy: -83.837 Base-Backbone interact. energy: -0.777 local terms energy: -80.051887 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -19.111 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: 5 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -293.092844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.092844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.343018 (E_RNA) where: Base-Base interactions energy: -207.059 where: short stacking energy: -82.673 Base-Backbone interact. energy: 1.835 local terms energy: -88.118994 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -25.228 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: 6 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -293.965791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.965791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.011656 (E_RNA) where: Base-Base interactions energy: -205.970 where: short stacking energy: -80.601 Base-Backbone interact. energy: 0.791 local terms energy: -88.832053 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -20.013 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: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -255.808345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.808345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.084620 (E_RNA) where: Base-Base interactions energy: -187.265 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.227 local terms energy: -68.593249 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -13.330 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -337.296815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.296815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.331193 (E_RNA) where: Base-Base interactions energy: -243.684 where: short stacking energy: -103.018 Base-Backbone interact. energy: -0.813 local terms energy: -92.833930 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -25.777 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: 1 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -313.103259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.103259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.192371 (E_RNA) where: Base-Base interactions energy: -223.391 where: short stacking energy: -82.477 Base-Backbone interact. energy: -0.520 local terms energy: -89.281090 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -20.894 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: 7 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -328.931784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.931784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.976358 (E_RNA) where: Base-Base interactions energy: -235.966 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.433 local terms energy: -92.576928 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -21.237 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: 3 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -310.620017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.620017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.709650 (E_RNA) where: Base-Base interactions energy: -224.949 where: short stacking energy: -82.792 Base-Backbone interact. energy: -0.355 local terms energy: -85.405309 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -18.396 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -283.784078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.784078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.981519 (E_RNA) where: Base-Base interactions energy: -201.559 where: short stacking energy: -76.960 Base-Backbone interact. energy: -1.175 local terms energy: -81.247582 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -18.982 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -279.487066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.487066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.661464 (E_RNA) where: Base-Base interactions energy: -192.976 where: short stacking energy: -68.601 Base-Backbone interact. energy: -0.422 local terms energy: -86.263092 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -18.981 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: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -298.740315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.740315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.042178 (E_RNA) where: Base-Base interactions energy: -215.637 where: short stacking energy: -89.572 Base-Backbone interact. energy: -0.250 local terms energy: -83.154418 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -23.776 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: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -251.811702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.811702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.959262 (E_RNA) where: Base-Base interactions energy: -186.226 where: short stacking energy: -64.674 Base-Backbone interact. energy: -0.302 local terms energy: -65.430631 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -9.277 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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -352.942250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.942250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.942250 (E_RNA) where: Base-Base interactions energy: -253.532 where: short stacking energy: -102.008 Base-Backbone interact. energy: -0.367 local terms energy: -99.043743 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -323.535106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.535106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.587663 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -89.635 Base-Backbone interact. energy: -1.246 local terms energy: -92.546601 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -22.167 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: 3 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -310.453834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.453834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.598960 (E_RNA) where: Base-Base interactions energy: -223.181 where: short stacking energy: -84.410 Base-Backbone interact. energy: 1.278 local terms energy: -88.695573 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -19.358 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -305.837969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.837969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.894396 (E_RNA) where: Base-Base interactions energy: -223.092 where: short stacking energy: -83.207 Base-Backbone interact. energy: -0.624 local terms energy: -82.178768 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -19.336 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -284.803210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.803210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.087983 (E_RNA) where: Base-Base interactions energy: -199.979 where: short stacking energy: -81.774 Base-Backbone interact. energy: -1.131 local terms energy: -83.977733 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -15.119 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: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -288.327991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.327991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.420063 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -79.885 Base-Backbone interact. energy: -0.177 local terms energy: -86.171642 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -18.119 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: 396 Temperature: 1.285714 Total energy: -289.409818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.409818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.704412 (E_RNA) where: Base-Base interactions energy: -210.487 where: short stacking energy: -79.389 Base-Backbone interact. energy: -0.317 local terms energy: -78.900613 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -20.279 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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -249.987732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.987732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.618805 (E_RNA) where: Base-Base interactions energy: -181.791 where: short stacking energy: -71.336 Base-Backbone interact. energy: -0.406 local terms energy: -68.421083 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -15.648 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: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -347.208267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.208267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.240678 (E_RNA) where: Base-Base interactions energy: -251.749 where: short stacking energy: -99.727 Base-Backbone interact. energy: -0.520 local terms energy: -94.972194 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -24.896 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: 1 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -333.884337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.884337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.001570 (E_RNA) where: Base-Base interactions energy: -241.941 where: short stacking energy: -95.513 Base-Backbone interact. energy: -0.560 local terms energy: -91.500214 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -26.336 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: 397 Temperature: 1.028571 Total energy: -314.096253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.096253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.272500 (E_RNA) where: Base-Base interactions energy: -226.479 where: short stacking energy: -89.067 Base-Backbone interact. energy: -0.505 local terms energy: -87.288464 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -19.271 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: 7 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -311.242515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.242515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.597715 (E_RNA) where: Base-Base interactions energy: -220.907 where: short stacking energy: -95.810 Base-Backbone interact. energy: -0.567 local terms energy: -90.123117 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -22.690 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: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -289.362514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.362514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.453373 (E_RNA) where: Base-Base interactions energy: -203.625 where: short stacking energy: -81.738 Base-Backbone interact. energy: -0.833 local terms energy: -84.995887 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -19.035 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: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -280.382132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.382132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.515825 (E_RNA) where: Base-Base interactions energy: -203.518 where: short stacking energy: -72.972 Base-Backbone interact. energy: -0.582 local terms energy: -76.415623 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -18.495 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: 2 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -285.039042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.039042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.167657 (E_RNA) where: Base-Base interactions energy: -206.538 where: short stacking energy: -83.539 Base-Backbone interact. energy: -0.582 local terms energy: -78.048567 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -24.681 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: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -266.705949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.705949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.131807 (E_RNA) where: Base-Base interactions energy: -190.077 where: short stacking energy: -71.962 Base-Backbone interact. energy: 1.623 local terms energy: -78.677918 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -12.437 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -340.854866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.854866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.242273 (E_RNA) where: Base-Base interactions energy: -246.428 where: short stacking energy: -103.266 Base-Backbone interact. energy: -0.210 local terms energy: -94.604392 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -24.119 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: 8 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -332.331805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.331805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.379960 (E_RNA) where: Base-Base interactions energy: -237.825 where: short stacking energy: -96.975 Base-Backbone interact. energy: -0.498 local terms energy: -94.057032 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -24.255 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: 398 Temperature: 1.028571 Total energy: -335.564054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.564054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.645159 (E_RNA) where: Base-Base interactions energy: -242.534 where: short stacking energy: -97.544 Base-Backbone interact. energy: 0.022 local terms energy: -93.132398 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -24.673 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: 3 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -315.299078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.299078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.482170 (E_RNA) where: Base-Base interactions energy: -232.127 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.639 local terms energy: -82.715749 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -18.138 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: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -305.251094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.251094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.251094 (E_RNA) where: Base-Base interactions energy: -217.553 where: short stacking energy: -79.805 Base-Backbone interact. energy: 2.271 local terms energy: -89.968864 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -278.394230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.394230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.413563 (E_RNA) where: Base-Base interactions energy: -196.004 where: short stacking energy: -71.624 Base-Backbone interact. energy: -1.112 local terms energy: -81.297917 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -16.552 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: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -295.580930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.580930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.622256 (E_RNA) where: Base-Base interactions energy: -210.858 where: short stacking energy: -88.180 Base-Backbone interact. energy: -0.435 local terms energy: -84.329159 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -25.093 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: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -249.144763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.144763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.156409 (E_RNA) where: Base-Base interactions energy: -176.030 where: short stacking energy: -64.771 Base-Backbone interact. energy: 0.357 local terms energy: -73.484114 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -13.998 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: 399 Temperature: 0.900000 Total energy: -341.784995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.784995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.910016 (E_RNA) where: Base-Base interactions energy: -238.501 where: short stacking energy: -95.189 Base-Backbone interact. energy: -0.236 local terms energy: -103.172394 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -24.417 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: 8 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -328.769929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.769929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.769929 (E_RNA) where: Base-Base interactions energy: -235.539 where: short stacking energy: -88.688 Base-Backbone interact. energy: -0.551 local terms energy: -92.679865 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -328.445845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.445845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.581495 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -96.021 Base-Backbone interact. energy: -0.585 local terms energy: -93.205770 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -25.090 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: 399 Temperature: 1.092857 Total energy: -304.596036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.596036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.830686 (E_RNA) where: Base-Base interactions energy: -218.560 where: short stacking energy: -75.433 Base-Backbone interact. energy: 0.376 local terms energy: -86.647098 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -19.108 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: 5 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -285.971185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.971185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.432324 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -79.310 Base-Backbone interact. energy: -0.378 local terms energy: -79.351250 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -12.059 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -298.903044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.903044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.318815 (E_RNA) where: Base-Base interactions energy: -214.640 where: short stacking energy: -85.597 Base-Backbone interact. energy: -1.747 local terms energy: -82.931396 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -25.715 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -260.916801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.916801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.923969 (E_RNA) where: Base-Base interactions energy: -187.976 where: short stacking energy: -73.893 Base-Backbone interact. energy: -0.710 local terms energy: -72.237533 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -16.156 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: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -245.456045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.456045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.519858 (E_RNA) where: Base-Base interactions energy: -178.607 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.437 local terms energy: -66.475624 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -11.226 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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -335.402358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.402358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.407353 (E_RNA) where: Base-Base interactions energy: -238.745 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.940 local terms energy: -95.722337 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -22.136 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: 1 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -324.207328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.207328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.338388 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -89.809 Base-Backbone interact. energy: -1.020 local terms energy: -85.528139 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -20.479 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: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -320.250272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.250272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.433016 (E_RNA) where: Base-Base interactions energy: -227.659 where: short stacking energy: -84.450 Base-Backbone interact. energy: -0.431 local terms energy: -92.342609 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -22.107 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: 3 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -313.804175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.804175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.891299 (E_RNA) where: Base-Base interactions energy: -227.938 where: short stacking energy: -88.902 Base-Backbone interact. energy: -0.768 local terms energy: -85.185480 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -8.005 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -25.537 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -299.868289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.868289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.003178 (E_RNA) where: Base-Base interactions energy: -216.264 where: short stacking energy: -83.070 Base-Backbone interact. energy: -0.725 local terms energy: -83.014375 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -24.801 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -258.001867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.001867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.038268 (E_RNA) where: Base-Base interactions energy: -186.336 where: short stacking energy: -67.853 Base-Backbone interact. energy: -0.405 local terms energy: -71.296529 where: bonds (distance) C4'-P energy: -7.388 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -11.614 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: 400 Temperature: 1.285714 Total energy: -267.195752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.195752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.763727 (E_RNA) where: Base-Base interactions energy: -187.857 where: short stacking energy: -72.855 Base-Backbone interact. energy: -0.467 local terms energy: -79.439568 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -16.359 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -261.885191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.885191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.419650 (E_RNA) where: Base-Base interactions energy: -193.719 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.385 local terms energy: -68.316214 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -18.305 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: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -326.723994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.723994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.758776 (E_RNA) where: Base-Base interactions energy: -230.254 where: short stacking energy: -85.903 Base-Backbone interact. energy: -0.315 local terms energy: -96.189985 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -20.278 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: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -342.287883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.287883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.392343 (E_RNA) where: Base-Base interactions energy: -243.765 where: short stacking energy: -94.344 Base-Backbone interact. energy: -0.563 local terms energy: -98.064117 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -21.192 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: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -314.095561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.095561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.166725 (E_RNA) where: Base-Base interactions energy: -225.058 where: short stacking energy: -90.040 Base-Backbone interact. energy: 0.649 local terms energy: -89.758162 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -21.772 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: 2 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -321.065374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.065374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.135096 (E_RNA) where: Base-Base interactions energy: -223.322 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.282 local terms energy: -97.530709 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -24.858 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: 3 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -310.595843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.595843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.759614 (E_RNA) where: Base-Base interactions energy: -219.012 where: short stacking energy: -89.262 Base-Backbone interact. energy: -1.051 local terms energy: -90.696730 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -25.253 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -287.841571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.841571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.589036 (E_RNA) where: Base-Base interactions energy: -201.358 where: short stacking energy: -82.673 Base-Backbone interact. energy: 0.123 local terms energy: -87.353165 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -20.131 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -269.297809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.297809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.464358 (E_RNA) where: Base-Base interactions energy: -203.161 where: short stacking energy: -75.105 Base-Backbone interact. energy: -0.162 local terms energy: -66.141097 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -10.478 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -257.909157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.909157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.372441 (E_RNA) where: Base-Base interactions energy: -189.793 where: short stacking energy: -69.061 Base-Backbone interact. energy: 0.912 local terms energy: -69.491048 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.463 (S_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: 402 Temperature: 0.900000 Total energy: -328.938491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.938491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.106058 (E_RNA) where: Base-Base interactions energy: -235.967 where: short stacking energy: -88.755 Base-Backbone interact. energy: -0.369 local terms energy: -92.769883 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -22.846 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: 1 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -328.337752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.337752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.495411 (E_RNA) where: Base-Base interactions energy: -238.316 where: short stacking energy: -84.899 Base-Backbone interact. energy: -0.330 local terms energy: -89.849712 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -21.686 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: 7 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -321.165889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.165889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.341840 (E_RNA) where: Base-Base interactions energy: -221.004 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.127 local terms energy: -100.211249 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -22.003 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: 402 Temperature: 1.092857 Total energy: -307.862022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.862022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.911714 (E_RNA) where: Base-Base interactions energy: -230.409 where: short stacking energy: -93.600 Base-Backbone interact. energy: -0.372 local terms energy: -77.131386 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -1.781 tors. eta vs tors. theta energy: -25.388 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: 3 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -313.310634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.310634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.396432 (E_RNA) where: Base-Base interactions energy: -230.764 where: short stacking energy: -91.584 Base-Backbone interact. energy: -0.556 local terms energy: -82.076691 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -25.030 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: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -269.195604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.195604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.697656 (E_RNA) where: Base-Base interactions energy: -201.511 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.416 local terms energy: -67.770508 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -13.777 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -269.101343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.101343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.199332 (E_RNA) where: Base-Base interactions energy: -200.139 where: short stacking energy: -72.158 Base-Backbone interact. energy: 0.723 local terms energy: -69.783306 where: bonds (distance) C4'-P energy: -6.119 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -14.648 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: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -247.989396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.989396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.282808 (E_RNA) where: Base-Base interactions energy: -171.283 where: short stacking energy: -63.413 Base-Backbone interact. energy: -0.713 local terms energy: -76.286706 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -12.053 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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -336.578410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.578410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.589656 (E_RNA) where: Base-Base interactions energy: -243.232 where: short stacking energy: -94.949 Base-Backbone interact. energy: -0.851 local terms energy: -92.506789 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -23.379 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: 1 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -325.347567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.347567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.378608 (E_RNA) where: Base-Base interactions energy: -240.972 where: short stacking energy: -93.123 Base-Backbone interact. energy: -0.269 local terms energy: -84.137404 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -18.980 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: 7 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -333.248760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.248760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.428294 (E_RNA) where: Base-Base interactions energy: -232.424 where: short stacking energy: -92.564 Base-Backbone interact. energy: -0.375 local terms energy: -100.628649 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -23.734 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: 3 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -305.085860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.085860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.105000 (E_RNA) where: Base-Base interactions energy: -221.755 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.010 local terms energy: -83.340094 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -23.254 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: 2 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -298.305058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.305058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.706332 (E_RNA) where: Base-Base interactions energy: -216.884 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.405 local terms energy: -81.417373 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -20.868 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: 5 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -270.855731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.855731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.912706 (E_RNA) where: Base-Base interactions energy: -199.086 where: short stacking energy: -71.826 Base-Backbone interact. energy: 0.065 local terms energy: -71.891501 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -6.874 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: 6 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -288.881127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.881127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.990257 (E_RNA) where: Base-Base interactions energy: -219.143 where: short stacking energy: -84.685 Base-Backbone interact. energy: 2.684 local terms energy: -72.530891 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -19.251 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: 403 Temperature: 1.350000 Total energy: -283.396171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.396171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.407162 (E_RNA) where: Base-Base interactions energy: -207.247 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.772 local terms energy: -75.388692 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -8.773 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -16.014 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: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -327.365187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.365187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.580497 (E_RNA) where: Base-Base interactions energy: -236.878 where: short stacking energy: -92.066 Base-Backbone interact. energy: -0.537 local terms energy: -90.165668 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -22.404 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: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -328.636554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.636554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.676001 (E_RNA) where: Base-Base interactions energy: -233.797 where: short stacking energy: -87.042 Base-Backbone interact. energy: -0.169 local terms energy: -94.709933 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -18.604 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: 7 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -316.114868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.114868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.411533 (E_RNA) where: Base-Base interactions energy: -222.916 where: short stacking energy: -87.948 Base-Backbone interact. energy: -0.369 local terms energy: -93.127255 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -21.454 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -313.098057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.098057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.150025 (E_RNA) where: Base-Base interactions energy: -225.759 where: short stacking energy: -88.237 Base-Backbone interact. energy: 0.367 local terms energy: -87.758043 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -23.206 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: 2 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -295.151667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.151667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.301085 (E_RNA) where: Base-Base interactions energy: -209.838 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.574 local terms energy: -84.888719 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -24.029 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -287.511195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.511195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.520788 (E_RNA) where: Base-Base interactions energy: -207.187 where: short stacking energy: -72.470 Base-Backbone interact. energy: -0.423 local terms energy: -79.910908 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -17.878 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: 6 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -284.974472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.974472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.446297 (E_RNA) where: Base-Base interactions energy: -198.890 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.682 local terms energy: -85.874140 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -18.569 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: 404 Temperature: 1.350000 Total energy: -286.134081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.134081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.255693 (E_RNA) where: Base-Base interactions energy: -203.983 where: short stacking energy: -79.784 Base-Backbone interact. energy: 0.797 local terms energy: -83.069677 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -21.430 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -332.357671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.357671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.475352 (E_RNA) where: Base-Base interactions energy: -235.801 where: short stacking energy: -90.662 Base-Backbone interact. energy: -1.033 local terms energy: -95.640875 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -24.417 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: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -327.408112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.408112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.424242 (E_RNA) where: Base-Base interactions energy: -235.641 where: short stacking energy: -93.148 Base-Backbone interact. energy: -0.172 local terms energy: -91.611250 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -22.385 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: 405 Temperature: 1.028571 Total energy: -312.176778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.176778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.419409 (E_RNA) where: Base-Base interactions energy: -231.805 where: short stacking energy: -88.220 Base-Backbone interact. energy: -0.266 local terms energy: -80.347928 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -21.012 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -304.843787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.843787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.964738 (E_RNA) where: Base-Base interactions energy: -210.248 where: short stacking energy: -80.627 Base-Backbone interact. energy: 1.760 local terms energy: -96.477472 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -24.523 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: 405 Temperature: 1.157143 Total energy: -294.776469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.776469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.922317 (E_RNA) where: Base-Base interactions energy: -218.596 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.575 local terms energy: -75.751325 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -19.599 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -271.340432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.340432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.553349 (E_RNA) where: Base-Base interactions energy: -195.561 where: short stacking energy: -75.023 Base-Backbone interact. energy: 0.396 local terms energy: -76.387961 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -16.365 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: 5 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -287.103226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.103226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.375416 (E_RNA) where: Base-Base interactions energy: -207.927 where: short stacking energy: -72.265 Base-Backbone interact. energy: -0.149 local terms energy: -79.300341 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -21.209 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: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -262.857494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.857494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.130422 (E_RNA) where: Base-Base interactions energy: -190.146 where: short stacking energy: -65.101 Base-Backbone interact. energy: 1.068 local terms energy: -74.052431 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -16.061 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: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -338.701059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.701059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.721436 (E_RNA) where: Base-Base interactions energy: -243.354 where: short stacking energy: -94.699 Base-Backbone interact. energy: 0.028 local terms energy: -95.395213 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -24.397 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: 406 Temperature: 0.964286 Total energy: -331.978964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.978964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.978964 (E_RNA) where: Base-Base interactions energy: -238.734 where: short stacking energy: -91.631 Base-Backbone interact. energy: -0.855 local terms energy: -92.389622 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -311.180553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.180553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.180553 (E_RNA) where: Base-Base interactions energy: -227.877 where: short stacking energy: -84.491 Base-Backbone interact. energy: -0.263 local terms energy: -83.040899 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -310.268501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.268501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.304976 (E_RNA) where: Base-Base interactions energy: -219.983 where: short stacking energy: -85.021 Base-Backbone interact. energy: -0.457 local terms energy: -89.864662 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -20.950 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: 3 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -312.435557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.435557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.595232 (E_RNA) where: Base-Base interactions energy: -224.643 where: short stacking energy: -86.805 Base-Backbone interact. energy: -0.887 local terms energy: -87.065825 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -22.019 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: 6 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -276.007015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.007015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.254855 (E_RNA) where: Base-Base interactions energy: -201.233 where: short stacking energy: -69.751 Base-Backbone interact. energy: 0.291 local terms energy: -75.312038 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -15.919 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: 4 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -269.461767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.461767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.839491 (E_RNA) where: Base-Base interactions energy: -198.162 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.405 local terms energy: -71.273211 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -21.176 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -287.502818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.502818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.756158 (E_RNA) where: Base-Base interactions energy: -201.540 where: short stacking energy: -71.175 Base-Backbone interact. energy: -0.559 local terms energy: -85.657096 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -19.990 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -339.939790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.939790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.962758 (E_RNA) where: Base-Base interactions energy: -233.017 where: short stacking energy: -92.323 Base-Backbone interact. energy: -0.951 local terms energy: -105.995416 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -25.556 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: 1 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -336.757568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.757568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.811032 (E_RNA) where: Base-Base interactions energy: -236.372 where: short stacking energy: -87.540 Base-Backbone interact. energy: -0.404 local terms energy: -100.035351 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -20.129 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: 407 Temperature: 1.028571 Total energy: -315.897657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.897657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.001924 (E_RNA) where: Base-Base interactions energy: -233.604 where: short stacking energy: -94.715 Base-Backbone interact. energy: 0.225 local terms energy: -82.623307 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -20.846 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: 407 Temperature: 1.092857 Total energy: -319.123969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.123969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.306067 (E_RNA) where: Base-Base interactions energy: -224.561 where: short stacking energy: -88.117 Base-Backbone interact. energy: -1.214 local terms energy: -93.530800 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -25.947 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: 2 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -306.219164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.219164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.401343 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -82.267 Base-Backbone interact. energy: 0.124 local terms energy: -89.050452 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -25.608 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: 4 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -291.007309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.007309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.131595 (E_RNA) where: Base-Base interactions energy: -205.467 where: short stacking energy: -74.197 Base-Backbone interact. energy: -0.474 local terms energy: -85.190581 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -21.354 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: 407 Temperature: 1.285714 Total energy: -266.806265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.806265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.152800 (E_RNA) where: Base-Base interactions energy: -188.777 where: short stacking energy: -74.221 Base-Backbone interact. energy: -0.706 local terms energy: -77.669143 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -17.009 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: 407 Temperature: 1.350000 Total energy: -272.912601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.912601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.067669 (E_RNA) where: Base-Base interactions energy: -191.807 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.465 local terms energy: -80.795566 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -18.741 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: 408 Temperature: 0.900000 Total energy: -328.544806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.544806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.576681 (E_RNA) where: Base-Base interactions energy: -234.738 where: short stacking energy: -93.414 Base-Backbone interact. energy: -1.209 local terms energy: -92.629157 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -21.635 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: 8 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -329.195321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.195321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.277763 (E_RNA) where: Base-Base interactions energy: -235.889 where: short stacking energy: -93.449 Base-Backbone interact. energy: -0.312 local terms energy: -93.076287 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -25.756 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: 3 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -323.495227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.495227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.569445 (E_RNA) where: Base-Base interactions energy: -227.104 where: short stacking energy: -88.076 Base-Backbone interact. energy: 0.557 local terms energy: -97.021940 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -23.339 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: 7 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -314.996078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.996078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.068864 (E_RNA) where: Base-Base interactions energy: -227.675 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.240 local terms energy: -87.153717 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -19.625 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: 2 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -306.311434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.311434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.360279 (E_RNA) where: Base-Base interactions energy: -230.530 where: short stacking energy: -91.937 Base-Backbone interact. energy: -0.021 local terms energy: -75.808643 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -22.154 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: 4 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -287.098197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.098197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.225939 (E_RNA) where: Base-Base interactions energy: -200.432 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.476 local terms energy: -86.317713 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -18.905 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: 408 Temperature: 1.285714 Total energy: -302.543672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.543672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.602653 (E_RNA) where: Base-Base interactions energy: -225.302 where: short stacking energy: -80.839 Base-Backbone interact. energy: 0.385 local terms energy: -77.686411 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -18.726 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: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -271.763660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.763660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.959906 (E_RNA) where: Base-Base interactions energy: -195.397 where: short stacking energy: -70.019 Base-Backbone interact. energy: 0.167 local terms energy: -76.730592 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -17.286 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: 409 Temperature: 0.900000 Total energy: -321.746867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.746867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.815012 (E_RNA) where: Base-Base interactions energy: -227.581 where: short stacking energy: -85.857 Base-Backbone interact. energy: -0.859 local terms energy: -93.374495 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -21.193 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: 3 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -320.750906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.750906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.830593 (E_RNA) where: Base-Base interactions energy: -230.352 where: short stacking energy: -83.951 Base-Backbone interact. energy: 2.458 local terms energy: -92.936736 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -21.216 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: 8 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -326.857928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.857928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.040155 (E_RNA) where: Base-Base interactions energy: -228.057 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.350 local terms energy: -98.633832 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -23.999 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: 2 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -310.114354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.114354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.114354 (E_RNA) where: Base-Base interactions energy: -228.709 where: short stacking energy: -83.664 Base-Backbone interact. energy: -0.255 local terms energy: -81.150255 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -312.630970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.630970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.943741 (E_RNA) where: Base-Base interactions energy: -219.143 where: short stacking energy: -88.184 Base-Backbone interact. energy: -0.361 local terms energy: -93.440010 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -19.575 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: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -298.378045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.378045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.635095 (E_RNA) where: Base-Base interactions energy: -220.284 where: short stacking energy: -77.996 Base-Backbone interact. energy: -0.536 local terms energy: -77.815604 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -21.807 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: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -274.677672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.677672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.951942 (E_RNA) where: Base-Base interactions energy: -193.714 where: short stacking energy: -67.820 Base-Backbone interact. energy: -0.383 local terms energy: -80.855031 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -24.923 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -276.596146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.596146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.612575 (E_RNA) where: Base-Base interactions energy: -209.911 where: short stacking energy: -74.911 Base-Backbone interact. energy: -0.938 local terms energy: -65.763884 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -16.850 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: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -330.374584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.374584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.535319 (E_RNA) where: Base-Base interactions energy: -243.026 where: short stacking energy: -99.417 Base-Backbone interact. energy: -0.545 local terms energy: -86.964853 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -24.989 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: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -335.336957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.336957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.392654 (E_RNA) where: Base-Base interactions energy: -239.374 where: short stacking energy: -91.842 Base-Backbone interact. energy: -0.482 local terms energy: -95.536827 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -23.257 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: 2 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -325.876596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.876596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.920538 (E_RNA) where: Base-Base interactions energy: -240.081 where: short stacking energy: -83.573 Base-Backbone interact. energy: -1.364 local terms energy: -84.475819 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -20.411 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: 8 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -300.446685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.446685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.728372 (E_RNA) where: Base-Base interactions energy: -216.405 where: short stacking energy: -85.149 Base-Backbone interact. energy: -1.020 local terms energy: -83.303555 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -22.206 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: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -309.593075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.593075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.593075 (E_RNA) where: Base-Base interactions energy: -215.586 where: short stacking energy: -83.625 Base-Backbone interact. energy: -0.407 local terms energy: -93.599777 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -288.344508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.344508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.423890 (E_RNA) where: Base-Base interactions energy: -205.141 where: short stacking energy: -80.662 Base-Backbone interact. energy: -0.531 local terms energy: -82.752408 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -20.048 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: 410 Temperature: 1.285714 Total energy: -285.658942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.658942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.699250 (E_RNA) where: Base-Base interactions energy: -213.001 where: short stacking energy: -83.249 Base-Backbone interact. energy: -0.499 local terms energy: -72.199434 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -1.684 tors. eta vs tors. theta energy: -21.145 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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -278.055918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.055918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.098254 (E_RNA) where: Base-Base interactions energy: -196.667 where: short stacking energy: -67.543 Base-Backbone interact. energy: -0.380 local terms energy: -81.051412 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -19.389 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: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -344.859704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.859704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.007057 (E_RNA) where: Base-Base interactions energy: -244.629 where: short stacking energy: -98.533 Base-Backbone interact. energy: 1.357 local terms energy: -101.735123 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -26.119 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: 1 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -330.340391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.340391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.398434 (E_RNA) where: Base-Base interactions energy: -228.783 where: short stacking energy: -93.275 Base-Backbone interact. energy: -0.520 local terms energy: -101.094745 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -23.868 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: 2 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -320.459780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.459780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.502780 (E_RNA) where: Base-Base interactions energy: -232.603 where: short stacking energy: -83.031 Base-Backbone interact. energy: -0.415 local terms energy: -87.484476 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -26.326 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: 8 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -313.548301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.548301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.778809 (E_RNA) where: Base-Base interactions energy: -223.101 where: short stacking energy: -93.436 Base-Backbone interact. energy: -0.633 local terms energy: -90.044886 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -23.280 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: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -308.039103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.039103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.307166 (E_RNA) where: Base-Base interactions energy: -211.965 where: short stacking energy: -77.379 Base-Backbone interact. energy: -0.335 local terms energy: -96.006960 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -21.230 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: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -287.551112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.551112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.679924 (E_RNA) where: Base-Base interactions energy: -215.895 where: short stacking energy: -82.044 Base-Backbone interact. energy: -0.443 local terms energy: -71.342083 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -20.020 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: 411 Temperature: 1.285714 Total energy: -280.920341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.920341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.965616 (E_RNA) where: Base-Base interactions energy: -212.380 where: short stacking energy: -78.938 Base-Backbone interact. energy: -0.518 local terms energy: -68.067980 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -10.988 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -17.585 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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -261.167707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.167707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.389858 (E_RNA) where: Base-Base interactions energy: -182.009 where: short stacking energy: -66.168 Base-Backbone interact. energy: -0.214 local terms energy: -79.167426 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -21.603 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: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -336.350434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.350434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.497279 (E_RNA) where: Base-Base interactions energy: -235.178 where: short stacking energy: -86.889 Base-Backbone interact. energy: -0.677 local terms energy: -100.641877 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -24.835 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: 3 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -337.986551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.986551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.037424 (E_RNA) where: Base-Base interactions energy: -241.619 where: short stacking energy: -101.872 Base-Backbone interact. energy: -0.455 local terms energy: -95.963333 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -27.745 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: 8 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -321.230669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.230669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.272858 (E_RNA) where: Base-Base interactions energy: -231.428 where: short stacking energy: -83.876 Base-Backbone interact. energy: -0.389 local terms energy: -89.455493 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -23.207 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: 2 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -299.315013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.315013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.569021 (E_RNA) where: Base-Base interactions energy: -218.492 where: short stacking energy: -82.008 Base-Backbone interact. energy: -0.327 local terms energy: -80.750035 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -19.862 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: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -306.156052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.156052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.389209 (E_RNA) where: Base-Base interactions energy: -216.421 where: short stacking energy: -85.545 Base-Backbone interact. energy: -0.811 local terms energy: -89.156936 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -20.833 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: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -296.182407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.182407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.223401 (E_RNA) where: Base-Base interactions energy: -213.995 where: short stacking energy: -85.561 Base-Backbone interact. energy: -1.262 local terms energy: -80.966355 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -18.958 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -282.102397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.102397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.309353 (E_RNA) where: Base-Base interactions energy: -194.199 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.475 local terms energy: -87.635386 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -15.712 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -271.720242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.720242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.830262 (E_RNA) where: Base-Base interactions energy: -204.987 where: short stacking energy: -82.060 Base-Backbone interact. energy: -0.538 local terms energy: -66.305150 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -18.444 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: 413 Temperature: 0.900000 Total energy: -334.769731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.769731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.777263 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -85.140 Base-Backbone interact. energy: -1.081 local terms energy: -89.795416 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -18.945 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: 8 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -334.772996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.772996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.960545 (E_RNA) where: Base-Base interactions energy: -237.814 where: short stacking energy: -93.367 Base-Backbone interact. energy: -0.188 local terms energy: -96.958713 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -25.652 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: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -330.685611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.685611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.735357 (E_RNA) where: Base-Base interactions energy: -242.851 where: short stacking energy: -94.014 Base-Backbone interact. energy: -0.368 local terms energy: -87.516786 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -26.321 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: 413 Temperature: 1.092857 Total energy: -293.799286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.799286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.917509 (E_RNA) where: Base-Base interactions energy: -220.277 where: short stacking energy: -85.441 Base-Backbone interact. energy: 0.518 local terms energy: -74.158645 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -17.884 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: 2 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -306.569246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.569246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.602235 (E_RNA) where: Base-Base interactions energy: -225.913 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.473 local terms energy: -80.215662 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -23.192 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: 413 Temperature: 1.221429 Total energy: -272.611081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.611081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.724370 (E_RNA) where: Base-Base interactions energy: -195.307 where: short stacking energy: -73.702 Base-Backbone interact. energy: -0.757 local terms energy: -76.661280 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -17.697 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: 7 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -291.268907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.268907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.457351 (E_RNA) where: Base-Base interactions energy: -213.185 where: short stacking energy: -72.353 Base-Backbone interact. energy: -0.250 local terms energy: -78.022052 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -15.942 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: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -265.737652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.737652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.920079 (E_RNA) where: Base-Base interactions energy: -182.291 where: short stacking energy: -70.787 Base-Backbone interact. energy: -0.669 local terms energy: -82.960124 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -16.718 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: 414 Temperature: 0.900000 Total energy: -342.909775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.909775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.063567 (E_RNA) where: Base-Base interactions energy: -237.324 where: short stacking energy: -95.251 Base-Backbone interact. energy: -1.101 local terms energy: -104.638567 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -28.400 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: 1 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -337.955439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.955439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.035043 (E_RNA) where: Base-Base interactions energy: -243.643 where: short stacking energy: -92.108 Base-Backbone interact. energy: -0.358 local terms energy: -94.034675 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -24.337 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: 3 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -328.960002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.960002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.966415 (E_RNA) where: Base-Base interactions energy: -236.688 where: short stacking energy: -94.192 Base-Backbone interact. energy: -0.248 local terms energy: -92.030496 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -21.783 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: 6 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -308.222980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.222980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.287820 (E_RNA) where: Base-Base interactions energy: -224.822 where: short stacking energy: -88.648 Base-Backbone interact. energy: -0.097 local terms energy: -83.368689 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -20.397 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: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -289.846712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.846712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.907979 (E_RNA) where: Base-Base interactions energy: -205.733 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.899 local terms energy: -83.275972 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -17.101 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: 4 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -301.804374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.804374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.847527 (E_RNA) where: Base-Base interactions energy: -227.799 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.439 local terms energy: -73.608862 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -21.917 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: 7 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -277.781503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.781503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.057315 (E_RNA) where: Base-Base interactions energy: -195.995 where: short stacking energy: -78.054 Base-Backbone interact. energy: -0.813 local terms energy: -81.250048 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -20.841 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -255.215582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.215582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.344813 (E_RNA) where: Base-Base interactions energy: -187.298 where: short stacking energy: -72.996 Base-Backbone interact. energy: -1.584 local terms energy: -66.462427 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -13.290 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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -335.573938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.573938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.868250 (E_RNA) where: Base-Base interactions energy: -236.005 where: short stacking energy: -94.547 Base-Backbone interact. energy: -0.259 local terms energy: -99.604642 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -24.995 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: 415 Temperature: 0.964286 Total energy: -338.870228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.870228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.962745 (E_RNA) where: Base-Base interactions energy: -240.168 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.268 local terms energy: -98.527393 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -26.185 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: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -334.293270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.293270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.378946 (E_RNA) where: Base-Base interactions energy: -239.840 where: short stacking energy: -92.871 Base-Backbone interact. energy: -1.075 local terms energy: -93.464018 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -23.038 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: 2 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -314.285573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.285573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.689139 (E_RNA) where: Base-Base interactions energy: -230.578 where: short stacking energy: -83.330 Base-Backbone interact. energy: -0.535 local terms energy: -83.575387 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -19.718 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: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -291.221626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.221626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.332452 (E_RNA) where: Base-Base interactions energy: -205.534 where: short stacking energy: -76.079 Base-Backbone interact. energy: 0.052 local terms energy: -85.850735 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -21.502 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: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -283.389118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.389118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.480207 (E_RNA) where: Base-Base interactions energy: -203.397 where: short stacking energy: -81.105 Base-Backbone interact. energy: -0.703 local terms energy: -79.380949 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -20.824 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: 415 Temperature: 1.285714 Total energy: -297.649109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.649109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.822715 (E_RNA) where: Base-Base interactions energy: -220.934 where: short stacking energy: -79.051 Base-Backbone interact. energy: -0.601 local terms energy: -76.287846 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -20.851 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: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -271.975947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.975947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.277331 (E_RNA) where: Base-Base interactions energy: -194.365 where: short stacking energy: -74.027 Base-Backbone interact. energy: -0.347 local terms energy: -77.565592 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -19.185 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: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -338.319773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.319773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.378067 (E_RNA) where: Base-Base interactions energy: -243.234 where: short stacking energy: -89.840 Base-Backbone interact. energy: -0.343 local terms energy: -94.801013 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -23.052 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: 3 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -337.942287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.942287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.106285 (E_RNA) where: Base-Base interactions energy: -243.022 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.298 local terms energy: -94.786957 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -20.421 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: 1 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -332.672799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.672799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.943237 (E_RNA) where: Base-Base interactions energy: -249.488 where: short stacking energy: -93.092 Base-Backbone interact. energy: -0.396 local terms energy: -83.059310 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -22.826 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: 416 Temperature: 1.092857 Total energy: -316.536008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.536008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.635039 (E_RNA) where: Base-Base interactions energy: -228.587 where: short stacking energy: -84.495 Base-Backbone interact. energy: -1.068 local terms energy: -86.980031 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -23.670 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: 4 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -288.556011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.556011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.710798 (E_RNA) where: Base-Base interactions energy: -223.129 where: short stacking energy: -86.896 Base-Backbone interact. energy: 0.891 local terms energy: -66.472968 where: bonds (distance) C4'-P energy: -7.900 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -19.896 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: 416 Temperature: 1.221429 Total energy: -284.113855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.113855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.434475 (E_RNA) where: Base-Base interactions energy: -202.766 where: short stacking energy: -79.011 Base-Backbone interact. energy: -0.230 local terms energy: -81.437588 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -24.524 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: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -275.799163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.799163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.826744 (E_RNA) where: Base-Base interactions energy: -205.453 where: short stacking energy: -66.730 Base-Backbone interact. energy: -0.249 local terms energy: -70.125181 where: bonds (distance) C4'-P energy: -8.730 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -16.925 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -294.402673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.402673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.405288 (E_RNA) where: Base-Base interactions energy: -216.389 where: short stacking energy: -75.080 Base-Backbone interact. energy: -0.550 local terms energy: -77.466346 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -17.016 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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -334.011875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.011875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.130725 (E_RNA) where: Base-Base interactions energy: -238.587 where: short stacking energy: -86.219 Base-Backbone interact. energy: -0.201 local terms energy: -95.342932 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -24.724 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: 3 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -329.058961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.058961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.068990 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -91.705 Base-Backbone interact. energy: -0.493 local terms energy: -91.727196 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -22.000 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: 1 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -320.567962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.567962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.626813 (E_RNA) where: Base-Base interactions energy: -231.528 where: short stacking energy: -85.521 Base-Backbone interact. energy: 0.407 local terms energy: -89.505559 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -22.948 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: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -314.331442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.331442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.437783 (E_RNA) where: Base-Base interactions energy: -221.677 where: short stacking energy: -80.172 Base-Backbone interact. energy: -1.536 local terms energy: -91.224787 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -23.244 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: 4 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -287.245175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.245175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.460793 (E_RNA) where: Base-Base interactions energy: -197.557 where: short stacking energy: -74.205 Base-Backbone interact. energy: -0.443 local terms energy: -89.461346 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -17.747 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -282.793671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.793671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.953268 (E_RNA) where: Base-Base interactions energy: -206.011 where: short stacking energy: -81.340 Base-Backbone interact. energy: 0.341 local terms energy: -77.283323 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -17.551 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: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -285.234057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.234057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.268932 (E_RNA) where: Base-Base interactions energy: -212.962 where: short stacking energy: -86.691 Base-Backbone interact. energy: -0.924 local terms energy: -71.382306 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -17.397 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -288.841978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.841978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.309861 (E_RNA) where: Base-Base interactions energy: -212.770 where: short stacking energy: -75.846 Base-Backbone interact. energy: -0.305 local terms energy: -76.234833 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -19.831 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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -344.369779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.369779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.405455 (E_RNA) where: Base-Base interactions energy: -249.964 where: short stacking energy: -94.964 Base-Backbone interact. energy: -0.826 local terms energy: -93.615136 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -25.791 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: 3 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -320.756789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.756789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.760386 (E_RNA) where: Base-Base interactions energy: -229.222 where: short stacking energy: -86.209 Base-Backbone interact. energy: 0.245 local terms energy: -91.783504 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -24.063 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: 2 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -305.157740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.157740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.165297 (E_RNA) where: Base-Base interactions energy: -218.723 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.947 local terms energy: -85.495413 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -22.996 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: 1 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -328.433073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.433073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.451816 (E_RNA) where: Base-Base interactions energy: -231.378 where: short stacking energy: -88.891 Base-Backbone interact. energy: -0.304 local terms energy: -96.770328 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -22.988 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: 4 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -278.851552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.851552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.915078 (E_RNA) where: Base-Base interactions energy: -207.464 where: short stacking energy: -77.435 Base-Backbone interact. energy: -0.570 local terms energy: -70.880951 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -13.976 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: 418 Temperature: 1.221429 Total energy: -281.996694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.996694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.359855 (E_RNA) where: Base-Base interactions energy: -195.299 where: short stacking energy: -76.541 Base-Backbone interact. energy: -0.290 local terms energy: -86.770861 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -18.361 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: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -304.160918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.160918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.290135 (E_RNA) where: Base-Base interactions energy: -231.063 where: short stacking energy: -90.276 Base-Backbone interact. energy: 1.377 local terms energy: -74.604596 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -22.443 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: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -283.011819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.011819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.186399 (E_RNA) where: Base-Base interactions energy: -206.443 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.464 local terms energy: -76.278661 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -17.231 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: 419 Temperature: 0.900000 Total energy: -340.108120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.108120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.404717 (E_RNA) where: Base-Base interactions energy: -245.672 where: short stacking energy: -97.759 Base-Backbone interact. energy: 0.235 local terms energy: -94.967421 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -26.274 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: 419 Temperature: 0.964286 Total energy: -334.087788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.087788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.160219 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.074 local terms energy: -92.851300 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -23.435 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: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -315.120896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.120896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.245115 (E_RNA) where: Base-Base interactions energy: -225.745 where: short stacking energy: -80.778 Base-Backbone interact. energy: -0.380 local terms energy: -89.119911 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -24.175 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: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -313.136442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.136442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.552246 (E_RNA) where: Base-Base interactions energy: -220.131 where: short stacking energy: -83.669 Base-Backbone interact. energy: -0.207 local terms energy: -93.214156 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -24.725 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -306.256297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.256297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.459986 (E_RNA) where: Base-Base interactions energy: -218.790 where: short stacking energy: -87.874 Base-Backbone interact. energy: -0.657 local terms energy: -87.012383 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -23.492 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: 5 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -282.290500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.290500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.499610 (E_RNA) where: Base-Base interactions energy: -202.197 where: short stacking energy: -75.856 Base-Backbone interact. energy: -0.525 local terms energy: -79.777292 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -13.639 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: 6 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -296.873566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.873566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.987051 (E_RNA) where: Base-Base interactions energy: -214.072 where: short stacking energy: -75.743 Base-Backbone interact. energy: -0.793 local terms energy: -82.122016 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -20.275 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -292.049835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.049835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.373633 (E_RNA) where: Base-Base interactions energy: -209.968 where: short stacking energy: -78.276 Base-Backbone interact. energy: -0.296 local terms energy: -82.109956 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -19.553 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: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -333.886800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.886800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.022485 (E_RNA) where: Base-Base interactions energy: -244.718 where: short stacking energy: -95.912 Base-Backbone interact. energy: -0.783 local terms energy: -88.521936 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -21.475 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: 8 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -338.797649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.797649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.878563 (E_RNA) where: Base-Base interactions energy: -254.510 where: short stacking energy: -96.633 Base-Backbone interact. energy: -0.289 local terms energy: -84.080189 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -24.136 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: 1 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -311.736010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.736010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.011319 (E_RNA) where: Base-Base interactions energy: -227.075 where: short stacking energy: -84.687 Base-Backbone interact. energy: 0.086 local terms energy: -85.021830 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -19.768 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -308.779036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.779036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.962656 (E_RNA) where: Base-Base interactions energy: -220.587 where: short stacking energy: -74.776 Base-Backbone interact. energy: -0.045 local terms energy: -88.330643 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -19.433 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: 4 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -301.405751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.405751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.587497 (E_RNA) where: Base-Base interactions energy: -223.855 where: short stacking energy: -94.462 Base-Backbone interact. energy: -1.147 local terms energy: -76.585763 where: bonds (distance) C4'-P energy: -9.126 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -21.728 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: 5 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -282.880968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.880968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.062553 (E_RNA) where: Base-Base interactions energy: -208.910 where: short stacking energy: -75.910 Base-Backbone interact. energy: -0.533 local terms energy: -73.619729 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -11.001 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -17.999 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: 7 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -285.228890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.228890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.258709 (E_RNA) where: Base-Base interactions energy: -206.125 where: short stacking energy: -74.978 Base-Backbone interact. energy: -0.775 local terms energy: -78.359485 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -19.523 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: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -278.418774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.418774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.721991 (E_RNA) where: Base-Base interactions energy: -206.506 where: short stacking energy: -69.384 Base-Backbone interact. energy: 0.049 local terms energy: -72.265390 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -14.877 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: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -322.202040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.202040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.372346 (E_RNA) where: Base-Base interactions energy: -236.253 where: short stacking energy: -88.857 Base-Backbone interact. energy: -0.280 local terms energy: -85.839773 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -21.393 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: 421 Temperature: 0.964286 Total energy: -324.735691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.735691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.915879 (E_RNA) where: Base-Base interactions energy: -225.393 where: short stacking energy: -90.930 Base-Backbone interact. energy: -0.436 local terms energy: -99.086989 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -25.517 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: 8 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -305.539881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.539881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.641602 (E_RNA) where: Base-Base interactions energy: -222.813 where: short stacking energy: -80.373 Base-Backbone interact. energy: -0.322 local terms energy: -82.507083 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -17.347 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: 421 Temperature: 1.092857 Total energy: -313.042725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.042725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.269622 (E_RNA) where: Base-Base interactions energy: -219.774 where: short stacking energy: -82.786 Base-Backbone interact. energy: -1.094 local terms energy: -92.401203 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -21.254 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: 4 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -297.764809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.764809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.129889 (E_RNA) where: Base-Base interactions energy: -216.568 where: short stacking energy: -79.181 Base-Backbone interact. energy: 0.404 local terms energy: -81.965072 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -18.390 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -293.960607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.960607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.167427 (E_RNA) where: Base-Base interactions energy: -212.165 where: short stacking energy: -86.886 Base-Backbone interact. energy: -0.236 local terms energy: -81.766927 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -20.075 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -284.240523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.240523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.308166 (E_RNA) where: Base-Base interactions energy: -202.724 where: short stacking energy: -70.055 Base-Backbone interact. energy: 0.187 local terms energy: -81.770975 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -16.823 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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -268.219303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.219303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.230556 (E_RNA) where: Base-Base interactions energy: -196.784 where: short stacking energy: -78.168 Base-Backbone interact. energy: -1.282 local terms energy: -70.164388 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -21.600 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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -331.410678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.410678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.503946 (E_RNA) where: Base-Base interactions energy: -237.341 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.691 local terms energy: -93.472599 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -23.112 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: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -324.668362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.668362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.840275 (E_RNA) where: Base-Base interactions energy: -237.234 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.393 local terms energy: -87.213619 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -22.905 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: 422 Temperature: 1.028571 Total energy: -305.274204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.274204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.434212 (E_RNA) where: Base-Base interactions energy: -226.951 where: short stacking energy: -88.544 Base-Backbone interact. energy: -0.171 local terms energy: -78.311903 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -18.019 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: 8 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -319.309820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.309820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.309820 (E_RNA) where: Base-Base interactions energy: -235.316 where: short stacking energy: -81.724 Base-Backbone interact. energy: 1.295 local terms energy: -85.288525 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -317.978753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.978753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.188513 (E_RNA) where: Base-Base interactions energy: -229.710 where: short stacking energy: -90.808 Base-Backbone interact. energy: -0.352 local terms energy: -88.126522 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -19.484 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: 4 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -290.748418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.748418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.848621 (E_RNA) where: Base-Base interactions energy: -196.566 where: short stacking energy: -78.731 Base-Backbone interact. energy: -0.440 local terms energy: -93.842293 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -20.345 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: 6 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -267.968892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.968892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.261501 (E_RNA) where: Base-Base interactions energy: -199.706 where: short stacking energy: -68.842 Base-Backbone interact. energy: -0.698 local terms energy: -67.857539 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -16.629 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -264.447910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.447910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.620378 (E_RNA) where: Base-Base interactions energy: -198.199 where: short stacking energy: -71.643 Base-Backbone interact. energy: -0.283 local terms energy: -66.138234 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -13.010 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -333.844001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.844001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.881766 (E_RNA) where: Base-Base interactions energy: -235.715 where: short stacking energy: -98.165 Base-Backbone interact. energy: -0.788 local terms energy: -97.378490 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -24.743 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: 2 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -309.692828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.692828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.707094 (E_RNA) where: Base-Base interactions energy: -226.136 where: short stacking energy: -85.251 Base-Backbone interact. energy: -0.225 local terms energy: -83.346715 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -19.990 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: 3 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -325.971039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.971039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.032052 (E_RNA) where: Base-Base interactions energy: -227.191 where: short stacking energy: -89.156 Base-Backbone interact. energy: -0.515 local terms energy: -98.325389 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -25.180 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: 7 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -305.284813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.284813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.456090 (E_RNA) where: Base-Base interactions energy: -224.680 where: short stacking energy: -84.539 Base-Backbone interact. energy: -0.552 local terms energy: -80.223599 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -18.018 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: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -315.862507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.862507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.932765 (E_RNA) where: Base-Base interactions energy: -237.995 where: short stacking energy: -87.216 Base-Backbone interact. energy: -0.605 local terms energy: -77.333315 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -17.342 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -289.313541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.313541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.788930 (E_RNA) where: Base-Base interactions energy: -211.640 where: short stacking energy: -80.082 Base-Backbone interact. energy: -0.737 local terms energy: -77.412202 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -20.959 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -286.134623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.134623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.362391 (E_RNA) where: Base-Base interactions energy: -206.747 where: short stacking energy: -81.851 Base-Backbone interact. energy: -0.640 local terms energy: -78.975254 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -21.130 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: 423 Temperature: 1.350000 Total energy: -260.906969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.906969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.091891 (E_RNA) where: Base-Base interactions energy: -191.461 where: short stacking energy: -63.532 Base-Backbone interact. energy: -0.684 local terms energy: -68.947147 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -11.493 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: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -315.917386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.917386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.941458 (E_RNA) where: Base-Base interactions energy: -226.617 where: short stacking energy: -83.054 Base-Backbone interact. energy: 0.565 local terms energy: -89.889454 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -19.448 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: 424 Temperature: 0.964286 Total energy: -339.245727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.245727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.347502 (E_RNA) where: Base-Base interactions energy: -248.408 where: short stacking energy: -105.645 Base-Backbone interact. energy: -0.505 local terms energy: -90.434393 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -25.186 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: 424 Temperature: 1.028571 Total energy: -327.747562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.747562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.831721 (E_RNA) where: Base-Base interactions energy: -237.229 where: short stacking energy: -91.001 Base-Backbone interact. energy: -0.495 local terms energy: -90.107651 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -24.111 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: 7 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -298.177342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.177342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.284383 (E_RNA) where: Base-Base interactions energy: -213.320 where: short stacking energy: -76.253 Base-Backbone interact. energy: -0.296 local terms energy: -84.668047 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -14.952 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: 6 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -286.675711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.675711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.886440 (E_RNA) where: Base-Base interactions energy: -212.203 where: short stacking energy: -74.262 Base-Backbone interact. energy: -0.296 local terms energy: -74.387952 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -13.735 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: 424 Temperature: 1.221429 Total energy: -286.744142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.744142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.376814 (E_RNA) where: Base-Base interactions energy: -207.935 where: short stacking energy: -73.763 Base-Backbone interact. energy: 1.373 local terms energy: -80.814642 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -19.124 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -306.600739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.600739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.673548 (E_RNA) where: Base-Base interactions energy: -215.432 where: short stacking energy: -85.343 Base-Backbone interact. energy: -0.792 local terms energy: -90.448707 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -24.226 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: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -276.899968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.899968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.044185 (E_RNA) where: Base-Base interactions energy: -208.914 where: short stacking energy: -80.994 Base-Backbone interact. energy: 0.613 local terms energy: -68.743138 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -18.836 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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -320.259425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.259425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.262428 (E_RNA) where: Base-Base interactions energy: -228.743 where: short stacking energy: -82.280 Base-Backbone interact. energy: -0.427 local terms energy: -91.092533 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.928 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -316.901782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.901782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.001992 (E_RNA) where: Base-Base interactions energy: -236.567 where: short stacking energy: -89.905 Base-Backbone interact. energy: -0.532 local terms energy: -79.903492 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -22.541 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -340.468619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.468619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.499876 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -99.259 Base-Backbone interact. energy: -0.495 local terms energy: -92.757294 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -26.361 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: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -284.132700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.132700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.348680 (E_RNA) where: Base-Base interactions energy: -204.761 where: short stacking energy: -75.635 Base-Backbone interact. energy: -0.711 local terms energy: -78.876224 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -19.817 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: 7 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -306.618143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.618143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.665942 (E_RNA) where: Base-Base interactions energy: -219.337 where: short stacking energy: -79.876 Base-Backbone interact. energy: -1.533 local terms energy: -85.796527 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -19.919 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: 4 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -297.395273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.395273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.549145 (E_RNA) where: Base-Base interactions energy: -219.098 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.532 local terms energy: -77.918265 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -20.868 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: 8 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -287.057339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.057339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.622817 (E_RNA) where: Base-Base interactions energy: -205.871 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.299 local terms energy: -81.453495 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -19.172 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: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -267.150365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.150365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.302420 (E_RNA) where: Base-Base interactions energy: -194.919 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.369 local terms energy: -72.013860 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -18.911 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -334.622293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.622293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.804906 (E_RNA) where: Base-Base interactions energy: -245.008 where: short stacking energy: -92.605 Base-Backbone interact. energy: -1.163 local terms energy: -88.633973 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -26.959 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -316.061870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.061870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.075090 (E_RNA) where: Base-Base interactions energy: -221.791 where: short stacking energy: -87.942 Base-Backbone interact. energy: -0.291 local terms energy: -93.992257 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -24.628 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: 1 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -324.596508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.596508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.902875 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -94.589 Base-Backbone interact. energy: -0.832 local terms energy: -91.494268 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -26.401 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: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -294.161435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.161435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.236132 (E_RNA) where: Base-Base interactions energy: -215.042 where: short stacking energy: -84.674 Base-Backbone interact. energy: -0.503 local terms energy: -78.691194 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -20.495 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: 7 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -295.676948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.676948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.850518 (E_RNA) where: Base-Base interactions energy: -215.450 where: short stacking energy: -82.200 Base-Backbone interact. energy: 0.623 local terms energy: -81.023759 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -21.893 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: 4 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -282.057160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.057160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.244429 (E_RNA) where: Base-Base interactions energy: -214.673 where: short stacking energy: -78.983 Base-Backbone interact. energy: -0.117 local terms energy: -67.455165 where: bonds (distance) C4'-P energy: -6.169 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -20.454 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: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -276.814392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.814392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.893599 (E_RNA) where: Base-Base interactions energy: -198.534 where: short stacking energy: -76.013 Base-Backbone interact. energy: -0.958 local terms energy: -77.402117 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -16.379 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: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -261.390580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.390580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.576125 (E_RNA) where: Base-Base interactions energy: -184.614 where: short stacking energy: -71.645 Base-Backbone interact. energy: -0.937 local terms energy: -76.024452 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -13.073 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -330.490269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.490269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.499196 (E_RNA) where: Base-Base interactions energy: -236.390 where: short stacking energy: -90.116 Base-Backbone interact. energy: -1.097 local terms energy: -93.011735 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -24.346 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: 1 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -333.615051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.615051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.681780 (E_RNA) where: Base-Base interactions energy: -240.825 where: short stacking energy: -94.168 Base-Backbone interact. energy: -1.120 local terms energy: -91.736865 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -22.057 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -315.617585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.617585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.742461 (E_RNA) where: Base-Base interactions energy: -225.924 where: short stacking energy: -90.733 Base-Backbone interact. energy: -0.343 local terms energy: -89.476228 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -22.832 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: 6 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -280.095396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.095396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.326654 (E_RNA) where: Base-Base interactions energy: -204.426 where: short stacking energy: -64.612 Base-Backbone interact. energy: -0.525 local terms energy: -75.375559 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -12.602 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -312.997430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.997430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.997430 (E_RNA) where: Base-Base interactions energy: -223.833 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.546 local terms energy: -88.618963 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -281.747904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.747904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.928287 (E_RNA) where: Base-Base interactions energy: -196.151 where: short stacking energy: -75.077 Base-Backbone interact. energy: 0.095 local terms energy: -85.872191 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -20.743 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -271.591925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.591925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.640131 (E_RNA) where: Base-Base interactions energy: -197.704 where: short stacking energy: -70.546 Base-Backbone interact. energy: 1.984 local terms energy: -75.919990 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -22.696 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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -273.514313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.514313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.694851 (E_RNA) where: Base-Base interactions energy: -205.647 where: short stacking energy: -75.227 Base-Backbone interact. energy: 0.947 local terms energy: -68.994895 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -16.925 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: 428 Temperature: 0.900000 Total energy: -333.892391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.892391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.044643 (E_RNA) where: Base-Base interactions energy: -242.601 where: short stacking energy: -96.155 Base-Backbone interact. energy: -0.389 local terms energy: -91.054538 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -26.883 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: 3 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -326.825294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.825294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.825294 (E_RNA) where: Base-Base interactions energy: -229.266 where: short stacking energy: -89.109 Base-Backbone interact. energy: -0.691 local terms energy: -96.868922 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -314.435127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.435127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.452154 (E_RNA) where: Base-Base interactions energy: -218.933 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.310 local terms energy: -95.208980 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -24.164 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: 6 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -279.572721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.572721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.922645 (E_RNA) where: Base-Base interactions energy: -194.359 where: short stacking energy: -75.238 Base-Backbone interact. energy: 0.846 local terms energy: -86.409263 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -16.688 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: 7 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -303.711796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.711796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.864719 (E_RNA) where: Base-Base interactions energy: -220.896 where: short stacking energy: -88.278 Base-Backbone interact. energy: -1.112 local terms energy: -81.856728 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -21.308 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: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -284.715555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.715555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.842012 (E_RNA) where: Base-Base interactions energy: -210.152 where: short stacking energy: -87.592 Base-Backbone interact. energy: -0.436 local terms energy: -74.254540 where: bonds (distance) C4'-P energy: -7.012 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -18.009 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: 5 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -273.283283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.283283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.387901 (E_RNA) where: Base-Base interactions energy: -200.717 where: short stacking energy: -74.262 Base-Backbone interact. energy: -0.233 local terms energy: -72.437248 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -14.347 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: 428 Temperature: 1.350000 Total energy: -262.661346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.661346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.718138 (E_RNA) where: Base-Base interactions energy: -186.861 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.074 local terms energy: -75.783223 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -17.923 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -343.731871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.731871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.911701 (E_RNA) where: Base-Base interactions energy: -251.013 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.689 local terms energy: -92.210380 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -22.461 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: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -321.199099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.199099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.503490 (E_RNA) where: Base-Base interactions energy: -225.767 where: short stacking energy: -90.016 Base-Backbone interact. energy: -1.060 local terms energy: -94.675897 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -23.083 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -312.274314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.274314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.437765 (E_RNA) where: Base-Base interactions energy: -223.789 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.874 local terms energy: -87.774449 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -21.958 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: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -318.085837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.085837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.113304 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -91.845 Base-Backbone interact. energy: -1.265 local terms energy: -88.357683 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -21.320 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: 6 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -281.805572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.805572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.893215 (E_RNA) where: Base-Base interactions energy: -210.195 where: short stacking energy: -78.170 Base-Backbone interact. energy: -0.164 local terms energy: -71.533980 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -19.184 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: 429 Temperature: 1.221429 Total energy: -285.516709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.516709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.579826 (E_RNA) where: Base-Base interactions energy: -213.415 where: short stacking energy: -80.901 Base-Backbone interact. energy: 0.553 local terms energy: -72.717719 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -20.304 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: 429 Temperature: 1.285714 Total energy: -265.860778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.860778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.017463 (E_RNA) where: Base-Base interactions energy: -192.383 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.383 local terms energy: -73.251129 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -13.777 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: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -260.346944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.346944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.748292 (E_RNA) where: Base-Base interactions energy: -187.888 where: short stacking energy: -69.229 Base-Backbone interact. energy: -0.816 local terms energy: -72.044017 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -20.864 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: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -334.646795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.646795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.646795 (E_RNA) where: Base-Base interactions energy: -231.864 where: short stacking energy: -92.758 Base-Backbone interact. energy: -0.889 local terms energy: -101.893567 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -334.663828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.663828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.745210 (E_RNA) where: Base-Base interactions energy: -243.056 where: short stacking energy: -98.135 Base-Backbone interact. energy: -0.012 local terms energy: -91.678034 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -22.439 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: 2 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -312.143415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.143415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.471969 (E_RNA) where: Base-Base interactions energy: -226.599 where: short stacking energy: -93.015 Base-Backbone interact. energy: -0.984 local terms energy: -84.888937 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -22.758 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: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -312.634959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.634959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.763743 (E_RNA) where: Base-Base interactions energy: -222.965 where: short stacking energy: -86.182 Base-Backbone interact. energy: -0.404 local terms energy: -89.395396 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -19.730 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: 8 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -293.800485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.800485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.883196 (E_RNA) where: Base-Base interactions energy: -206.080 where: short stacking energy: -74.423 Base-Backbone interact. energy: -0.706 local terms energy: -87.097056 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -19.891 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: 6 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -284.960777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.960777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.347583 (E_RNA) where: Base-Base interactions energy: -201.317 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.303 local terms energy: -83.728155 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -16.725 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -286.989426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.989426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.365969 (E_RNA) where: Base-Base interactions energy: -210.206 where: short stacking energy: -77.820 Base-Backbone interact. energy: 2.053 local terms energy: -79.212970 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -18.582 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: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -253.888368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.888368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.313996 (E_RNA) where: Base-Base interactions energy: -184.609 where: short stacking energy: -74.355 Base-Backbone interact. energy: 0.076 local terms energy: -69.781334 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -15.239 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: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -336.230039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.230039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.519254 (E_RNA) where: Base-Base interactions energy: -236.679 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.557 local terms energy: -99.282825 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -24.468 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: 2 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -322.415804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.415804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.455619 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -93.686 Base-Backbone interact. energy: -0.216 local terms energy: -87.040047 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -24.090 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: 1 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -326.921065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.921065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.113443 (E_RNA) where: Base-Base interactions energy: -246.506 where: short stacking energy: -100.827 Base-Backbone interact. energy: -0.331 local terms energy: -80.276682 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -23.181 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: 7 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -321.497516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.497516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.531104 (E_RNA) where: Base-Base interactions energy: -231.238 where: short stacking energy: -82.354 Base-Backbone interact. energy: -1.038 local terms energy: -89.255127 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -19.588 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: 8 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -312.971809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.971809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.070075 (E_RNA) where: Base-Base interactions energy: -225.449 where: short stacking energy: -92.546 Base-Backbone interact. energy: -1.126 local terms energy: -86.494834 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -20.591 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: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -282.555675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.555675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.706000 (E_RNA) where: Base-Base interactions energy: -197.372 where: short stacking energy: -61.895 Base-Backbone interact. energy: 0.139 local terms energy: -85.472787 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -19.602 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: 4 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -273.967760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.967760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.342634 (E_RNA) where: Base-Base interactions energy: -205.976 where: short stacking energy: -79.651 Base-Backbone interact. energy: -0.523 local terms energy: -67.843710 where: bonds (distance) C4'-P energy: -8.180 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -19.455 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -265.645524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.645524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.973854 (E_RNA) where: Base-Base interactions energy: -190.516 where: short stacking energy: -69.598 Base-Backbone interact. energy: -0.511 local terms energy: -74.946519 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -19.342 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: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -338.446500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.446500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.721510 (E_RNA) where: Base-Base interactions energy: -239.506 where: short stacking energy: -95.947 Base-Backbone interact. energy: -0.707 local terms energy: -98.507891 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -22.091 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: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -317.610679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.610679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.785298 (E_RNA) where: Base-Base interactions energy: -226.241 where: short stacking energy: -89.566 Base-Backbone interact. energy: -0.758 local terms energy: -90.785793 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -20.452 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: 7 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -325.905903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.905903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.043671 (E_RNA) where: Base-Base interactions energy: -229.999 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.225 local terms energy: -95.819863 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -20.326 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: 1 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -340.677005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.677005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.705038 (E_RNA) where: Base-Base interactions energy: -249.752 where: short stacking energy: -100.941 Base-Backbone interact. energy: -0.617 local terms energy: -90.335545 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -23.787 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: 8 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -308.547370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.547370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.004230 (E_RNA) where: Base-Base interactions energy: -226.291 where: short stacking energy: -87.099 Base-Backbone interact. energy: 0.667 local terms energy: -83.380788 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -17.408 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: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -291.595574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.595574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.622654 (E_RNA) where: Base-Base interactions energy: -213.344 where: short stacking energy: -81.434 Base-Backbone interact. energy: 0.655 local terms energy: -78.933698 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -22.281 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -274.956827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.956827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.257298 (E_RNA) where: Base-Base interactions energy: -194.321 where: short stacking energy: -68.259 Base-Backbone interact. energy: 0.323 local terms energy: -81.259369 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -16.395 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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -263.235580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.235580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.361424 (E_RNA) where: Base-Base interactions energy: -185.637 where: short stacking energy: -67.346 Base-Backbone interact. energy: 0.663 local terms energy: -79.387690 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 1.126 (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: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -331.019618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.019618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.102297 (E_RNA) where: Base-Base interactions energy: -232.672 where: short stacking energy: -89.034 Base-Backbone interact. energy: -0.296 local terms energy: -98.133979 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -21.385 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: 433 Temperature: 0.964286 Total energy: -313.653736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.653736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.693951 (E_RNA) where: Base-Base interactions energy: -228.547 where: short stacking energy: -83.955 Base-Backbone interact. energy: -1.150 local terms energy: -83.996760 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -21.015 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: 7 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -329.641196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.641196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.726413 (E_RNA) where: Base-Base interactions energy: -240.848 where: short stacking energy: -81.176 Base-Backbone interact. energy: 0.047 local terms energy: -88.926092 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -18.256 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: 1 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -311.405431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.405431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.449928 (E_RNA) where: Base-Base interactions energy: -226.962 where: short stacking energy: -86.386 Base-Backbone interact. energy: 0.103 local terms energy: -84.591024 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -20.346 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: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -296.255053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.255053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.300033 (E_RNA) where: Base-Base interactions energy: -220.175 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.453 local terms energy: -75.671539 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -18.652 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -286.929158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.929158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.065255 (E_RNA) where: Base-Base interactions energy: -204.014 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.504 local terms energy: -82.547662 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -16.835 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: 5 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -282.812924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.812924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.893810 (E_RNA) where: Base-Base interactions energy: -204.438 where: short stacking energy: -85.208 Base-Backbone interact. energy: -0.250 local terms energy: -78.205529 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -18.649 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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -251.260982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.260982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.120406 (E_RNA) where: Base-Base interactions energy: -180.900 where: short stacking energy: -75.861 Base-Backbone interact. energy: -0.566 local terms energy: -74.654838 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -334.419044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.419044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.610373 (E_RNA) where: Base-Base interactions energy: -236.741 where: short stacking energy: -86.294 Base-Backbone interact. energy: 0.218 local terms energy: -98.086887 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -20.450 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: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -326.616660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.616660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.616660 (E_RNA) where: Base-Base interactions energy: -234.136 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.410 local terms energy: -92.070325 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -332.376628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.376628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.626073 (E_RNA) where: Base-Base interactions energy: -242.869 where: short stacking energy: -91.046 Base-Backbone interact. energy: -0.328 local terms energy: -89.429007 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -20.549 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: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -338.029313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.029313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.206423 (E_RNA) where: Base-Base interactions energy: -233.510 where: short stacking energy: -90.230 Base-Backbone interact. energy: -0.575 local terms energy: -104.121473 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -25.109 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: 8 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -293.216266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.216266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.602015 (E_RNA) where: Base-Base interactions energy: -216.459 where: short stacking energy: -80.774 Base-Backbone interact. energy: 0.047 local terms energy: -77.189966 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -17.295 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: 6 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -282.702914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.702914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.730680 (E_RNA) where: Base-Base interactions energy: -204.493 where: short stacking energy: -79.417 Base-Backbone interact. energy: -0.298 local terms energy: -77.939190 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -21.544 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: 5 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -289.592449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.592449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.696060 (E_RNA) where: Base-Base interactions energy: -209.643 where: short stacking energy: -74.966 Base-Backbone interact. energy: 1.278 local terms energy: -81.331432 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -23.065 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: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -261.122512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.122512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.263380 (E_RNA) where: Base-Base interactions energy: -188.130 where: short stacking energy: -65.831 Base-Backbone interact. energy: -1.361 local terms energy: -71.771848 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -15.205 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -345.315383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.315383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.412803 (E_RNA) where: Base-Base interactions energy: -242.726 where: short stacking energy: -93.372 Base-Backbone interact. energy: -0.856 local terms energy: -101.831041 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -23.971 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: 435 Temperature: 0.964286 Total energy: -321.791754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.791754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.816488 (E_RNA) where: Base-Base interactions energy: -233.764 where: short stacking energy: -86.743 Base-Backbone interact. energy: -1.300 local terms energy: -86.752724 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -19.064 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: 3 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -321.684818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.684818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.836936 (E_RNA) where: Base-Base interactions energy: -235.318 where: short stacking energy: -92.174 Base-Backbone interact. energy: -0.485 local terms energy: -86.033026 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -21.688 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: 1 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -332.916754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.916754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.031602 (E_RNA) where: Base-Base interactions energy: -242.577 where: short stacking energy: -97.398 Base-Backbone interact. energy: -0.256 local terms energy: -90.199195 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -22.322 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: 8 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -304.866707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.866707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.918562 (E_RNA) where: Base-Base interactions energy: -217.161 where: short stacking energy: -83.406 Base-Backbone interact. energy: -0.701 local terms energy: -87.056464 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -18.294 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: 5 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -302.128548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.128548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.338389 (E_RNA) where: Base-Base interactions energy: -214.299 where: short stacking energy: -85.976 Base-Backbone interact. energy: -0.190 local terms energy: -87.849861 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -24.016 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: 6 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -266.521497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.521497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.698172 (E_RNA) where: Base-Base interactions energy: -192.208 where: short stacking energy: -73.863 Base-Backbone interact. energy: 1.588 local terms energy: -76.078768 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -17.487 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: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -268.633528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.633528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.808982 (E_RNA) where: Base-Base interactions energy: -197.756 where: short stacking energy: -73.954 Base-Backbone interact. energy: -1.134 local terms energy: -69.919285 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -17.502 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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -341.529947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.529947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.584518 (E_RNA) where: Base-Base interactions energy: -250.775 where: short stacking energy: -96.136 Base-Backbone interact. energy: -0.446 local terms energy: -90.363747 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -21.362 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: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -330.547228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.547228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.699230 (E_RNA) where: Base-Base interactions energy: -228.253 where: short stacking energy: -86.914 Base-Backbone interact. energy: -1.023 local terms energy: -101.423520 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -24.789 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: 1 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -324.739699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.739699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.914598 (E_RNA) where: Base-Base interactions energy: -229.849 where: short stacking energy: -90.715 Base-Backbone interact. energy: 0.364 local terms energy: -95.428961 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -22.910 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: 3 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -302.696549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.696549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.207196 (E_RNA) where: Base-Base interactions energy: -219.107 where: short stacking energy: -90.804 Base-Backbone interact. energy: -0.807 local terms energy: -83.293207 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -24.009 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: 8 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -305.346676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.346676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.523731 (E_RNA) where: Base-Base interactions energy: -222.407 where: short stacking energy: -86.398 Base-Backbone interact. energy: -0.275 local terms energy: -82.841947 where: bonds (distance) C4'-P energy: -9.464 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -25.728 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: 5 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -299.708851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.708851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.896757 (E_RNA) where: Base-Base interactions energy: -220.967 where: short stacking energy: -88.454 Base-Backbone interact. energy: -0.411 local terms energy: -78.518960 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -21.253 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: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -292.419048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.419048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.624712 (E_RNA) where: Base-Base interactions energy: -222.182 where: short stacking energy: -83.486 Base-Backbone interact. energy: 4.951 local terms energy: -75.392980 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -10.761 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -22.435 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: 436 Temperature: 1.350000 Total energy: -276.201795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.201795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.458077 (E_RNA) where: Base-Base interactions energy: -195.216 where: short stacking energy: -77.914 Base-Backbone interact. energy: 1.541 local terms energy: -82.783502 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -17.345 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -343.640944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.640944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.701701 (E_RNA) where: Base-Base interactions energy: -253.872 where: short stacking energy: -100.590 Base-Backbone interact. energy: 0.340 local terms energy: -90.169204 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -23.672 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: 1 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -328.556857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.556857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.585773 (E_RNA) where: Base-Base interactions energy: -230.530 where: short stacking energy: -89.169 Base-Backbone interact. energy: -1.478 local terms energy: -96.578374 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -22.808 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -320.584033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.584033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.637047 (E_RNA) where: Base-Base interactions energy: -225.448 where: short stacking energy: -92.323 Base-Backbone interact. energy: -1.126 local terms energy: -94.063515 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -22.290 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: 8 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -321.045579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.045579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.045579 (E_RNA) where: Base-Base interactions energy: -229.361 where: short stacking energy: -90.823 Base-Backbone interact. energy: -0.989 local terms energy: -90.696020 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -15.636 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: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -301.995735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.995735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.060071 (E_RNA) where: Base-Base interactions energy: -217.181 where: short stacking energy: -83.025 Base-Backbone interact. energy: 0.921 local terms energy: -85.800119 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -19.095 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: 437 Temperature: 1.221429 Total energy: -308.830145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.830145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.037991 (E_RNA) where: Base-Base interactions energy: -215.283 where: short stacking energy: -85.742 Base-Backbone interact. energy: -0.018 local terms energy: -93.737356 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -22.787 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: 437 Temperature: 1.285714 Total energy: -279.755749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.755749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.313048 (E_RNA) where: Base-Base interactions energy: -202.079 where: short stacking energy: -65.141 Base-Backbone interact. energy: 0.663 local terms energy: -78.897032 where: bonds (distance) C4'-P energy: -8.762 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -259.824444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.824444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.885089 (E_RNA) where: Base-Base interactions energy: -195.801 where: short stacking energy: -76.788 Base-Backbone interact. energy: -0.208 local terms energy: -63.876175 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -13.180 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: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -343.297059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.297059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.388353 (E_RNA) where: Base-Base interactions energy: -243.210 where: short stacking energy: -97.584 Base-Backbone interact. energy: -0.356 local terms energy: -99.821697 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -24.104 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: 1 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -337.542982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.542982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.691112 (E_RNA) where: Base-Base interactions energy: -239.759 where: short stacking energy: -92.795 Base-Backbone interact. energy: 0.241 local terms energy: -98.173406 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -24.700 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: 8 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -321.937115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.937115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.166049 (E_RNA) where: Base-Base interactions energy: -221.071 where: short stacking energy: -84.300 Base-Backbone interact. energy: -0.148 local terms energy: -100.947711 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -21.855 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: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -317.936148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.936148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.988888 (E_RNA) where: Base-Base interactions energy: -229.641 where: short stacking energy: -88.301 Base-Backbone interact. energy: -2.144 local terms energy: -86.203893 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -23.069 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: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -312.968592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.968592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.301898 (E_RNA) where: Base-Base interactions energy: -227.873 where: short stacking energy: -93.313 Base-Backbone interact. energy: -0.467 local terms energy: -84.962021 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -22.180 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: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -280.707138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.707138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.801898 (E_RNA) where: Base-Base interactions energy: -200.171 where: short stacking energy: -75.139 Base-Backbone interact. energy: -1.521 local terms energy: -79.109008 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -17.842 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: 438 Temperature: 1.285714 Total energy: -265.025495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.025495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.135459 (E_RNA) where: Base-Base interactions energy: -205.741 where: short stacking energy: -85.190 Base-Backbone interact. energy: 0.597 local terms energy: -59.992049 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -16.594 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -277.837471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.837471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.984660 (E_RNA) where: Base-Base interactions energy: -209.067 where: short stacking energy: -72.373 Base-Backbone interact. energy: 0.171 local terms energy: -69.088890 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -16.164 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: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -347.708845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.708845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.743522 (E_RNA) where: Base-Base interactions energy: -246.857 where: short stacking energy: -103.174 Base-Backbone interact. energy: 0.321 local terms energy: -101.208139 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -26.596 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -332.038920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.038920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.091815 (E_RNA) where: Base-Base interactions energy: -243.618 where: short stacking energy: -97.122 Base-Backbone interact. energy: 1.510 local terms energy: -89.984403 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -24.396 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: 8 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -312.055197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.055197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.207429 (E_RNA) where: Base-Base interactions energy: -223.774 where: short stacking energy: -93.831 Base-Backbone interact. energy: -0.208 local terms energy: -88.225673 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -23.182 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: 3 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -320.036635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.036635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.056243 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.178 local terms energy: -88.201505 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -21.078 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: 2 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -310.435535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.435535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.516523 (E_RNA) where: Base-Base interactions energy: -220.066 where: short stacking energy: -90.154 Base-Backbone interact. energy: -0.218 local terms energy: -90.232667 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -23.506 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: 5 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -303.007989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.007989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.374779 (E_RNA) where: Base-Base interactions energy: -215.453 where: short stacking energy: -73.930 Base-Backbone interact. energy: -1.339 local terms energy: -86.582894 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -18.061 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: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -259.374842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.374842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.924438 (E_RNA) where: Base-Base interactions energy: -197.286 where: short stacking energy: -74.040 Base-Backbone interact. energy: -0.935 local terms energy: -62.703842 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 1.550 (S_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: 439 Temperature: 1.350000 Total energy: -278.359984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.359984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.388708 (E_RNA) where: Base-Base interactions energy: -206.106 where: short stacking energy: -70.591 Base-Backbone interact. energy: -0.598 local terms energy: -71.685003 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -15.522 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: 440 Temperature: 0.900000 Total energy: -333.517843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.517843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.830053 (E_RNA) where: Base-Base interactions energy: -238.003 where: short stacking energy: -99.996 Base-Backbone interact. energy: -1.084 local terms energy: -94.742970 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -26.035 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: 440 Temperature: 0.964286 Total energy: -347.918150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.918150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.256570 (E_RNA) where: Base-Base interactions energy: -249.485 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.313 local terms energy: -98.458602 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -25.766 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: 3 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -309.907134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.907134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.088657 (E_RNA) where: Base-Base interactions energy: -222.356 where: short stacking energy: -85.017 Base-Backbone interact. energy: -0.372 local terms energy: -87.360349 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -22.935 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: 440 Temperature: 1.092857 Total energy: -321.985551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.985551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.140721 (E_RNA) where: Base-Base interactions energy: -224.641 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.559 local terms energy: -96.940020 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -23.056 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: 2 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -305.778331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.778331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.904390 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -83.527 Base-Backbone interact. energy: -1.492 local terms energy: -80.409967 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -21.920 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: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -296.798246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.798246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.935030 (E_RNA) where: Base-Base interactions energy: -212.537 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.501 local terms energy: -83.896998 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -19.446 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: 4 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -286.967542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.967542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.236730 (E_RNA) where: Base-Base interactions energy: -207.983 where: short stacking energy: -75.520 Base-Backbone interact. energy: -0.543 local terms energy: -78.711530 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -19.593 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: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -241.280629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.280629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.462239 (E_RNA) where: Base-Base interactions energy: -179.118 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.144 local terms energy: -62.200208 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -3.159 tors. eta vs tors. theta energy: -11.005 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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -332.280929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.280929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.371050 (E_RNA) where: Base-Base interactions energy: -237.422 where: short stacking energy: -97.075 Base-Backbone interact. energy: -1.175 local terms energy: -93.774389 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -23.439 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: 441 Temperature: 0.964286 Total energy: -313.132693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.132693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.300799 (E_RNA) where: Base-Base interactions energy: -222.485 where: short stacking energy: -83.076 Base-Backbone interact. energy: -0.438 local terms energy: -90.377893 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -22.594 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: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -339.523554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.523554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.607169 (E_RNA) where: Base-Base interactions energy: -247.499 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.777 local terms energy: -91.332013 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -25.458 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: 2 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -309.959338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.959338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.251097 (E_RNA) where: Base-Base interactions energy: -222.177 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.840 local terms energy: -87.234297 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -24.060 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -315.845708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.845708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.064445 (E_RNA) where: Base-Base interactions energy: -223.714 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.246 local terms energy: -92.103860 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -25.033 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: 4 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -281.403629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.403629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.480038 (E_RNA) where: Base-Base interactions energy: -210.668 where: short stacking energy: -80.469 Base-Backbone interact. energy: -0.384 local terms energy: -70.428603 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -4.313 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -23.278 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: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -280.183549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.183549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.484715 (E_RNA) where: Base-Base interactions energy: -206.028 where: short stacking energy: -70.671 Base-Backbone interact. energy: -1.531 local terms energy: -72.925774 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -22.610 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: 441 Temperature: 1.350000 Total energy: -244.834060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.834060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.147264 (E_RNA) where: Base-Base interactions energy: -177.994 where: short stacking energy: -66.339 Base-Backbone interact. energy: 0.007 local terms energy: -67.160234 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -14.479 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: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -327.660488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.660488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.747989 (E_RNA) where: Base-Base interactions energy: -233.975 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.434 local terms energy: -93.339615 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -21.796 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: 1 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -319.211538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.211538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.278004 (E_RNA) where: Base-Base interactions energy: -227.882 where: short stacking energy: -89.024 Base-Backbone interact. energy: -0.322 local terms energy: -91.073803 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -23.120 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: 2 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -327.861971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.861971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.893304 (E_RNA) where: Base-Base interactions energy: -231.603 where: short stacking energy: -91.475 Base-Backbone interact. energy: -0.936 local terms energy: -95.353704 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -24.744 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: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -333.397266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.397266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.518200 (E_RNA) where: Base-Base interactions energy: -249.507 where: short stacking energy: -94.946 Base-Backbone interact. energy: -0.934 local terms energy: -83.076542 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -22.027 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: 4 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -307.566583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.566583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.566583 (E_RNA) where: Base-Base interactions energy: -231.974 where: short stacking energy: -101.014 Base-Backbone interact. energy: 0.273 local terms energy: -75.865149 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -302.552373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.552373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.831761 (E_RNA) where: Base-Base interactions energy: -215.840 where: short stacking energy: -76.082 Base-Backbone interact. energy: -0.439 local terms energy: -86.552127 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -22.252 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: 5 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -274.344998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.344998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.850363 (E_RNA) where: Base-Base interactions energy: -192.881 where: short stacking energy: -67.524 Base-Backbone interact. energy: -0.787 local terms energy: -81.182825 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -17.377 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: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -253.802256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.802256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.185717 (E_RNA) where: Base-Base interactions energy: -182.485 where: short stacking energy: -62.360 Base-Backbone interact. energy: 0.384 local terms energy: -72.085111 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -16.309 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: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -338.254421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.254421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.671774 (E_RNA) where: Base-Base interactions energy: -239.725 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.280 local terms energy: -98.666881 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -24.744 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: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -330.921480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.921480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.953892 (E_RNA) where: Base-Base interactions energy: -231.627 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.552 local terms energy: -98.774109 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -22.900 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: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -323.718930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.718930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.791516 (E_RNA) where: Base-Base interactions energy: -232.140 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.218 local terms energy: -91.433851 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -20.164 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: 7 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -320.683137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.683137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.930391 (E_RNA) where: Base-Base interactions energy: -235.791 where: short stacking energy: -89.998 Base-Backbone interact. energy: -1.117 local terms energy: -84.022819 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -22.493 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: 443 Temperature: 1.157143 Total energy: -305.375762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.375762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.471206 (E_RNA) where: Base-Base interactions energy: -218.978 where: short stacking energy: -80.162 Base-Backbone interact. energy: -0.268 local terms energy: -86.224939 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -19.969 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: 5 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -281.475539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.475539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.487308 (E_RNA) where: Base-Base interactions energy: -204.633 where: short stacking energy: -77.765 Base-Backbone interact. energy: -1.263 local terms energy: -75.591477 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -16.657 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: 8 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -298.665267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.665267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.665761 (E_RNA) where: Base-Base interactions energy: -210.184 where: short stacking energy: -79.729 Base-Backbone interact. energy: -0.607 local terms energy: -87.875077 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -269.360736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.360736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.513821 (E_RNA) where: Base-Base interactions energy: -207.220 where: short stacking energy: -79.634 Base-Backbone interact. energy: -0.452 local terms energy: -61.841839 where: bonds (distance) C4'-P energy: -8.251 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -16.187 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: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -339.008918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.008918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.009520 (E_RNA) where: Base-Base interactions energy: -235.845 where: short stacking energy: -95.334 Base-Backbone interact. energy: -0.378 local terms energy: -102.785794 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -23.730 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -323.684391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.684391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.721103 (E_RNA) where: Base-Base interactions energy: -231.314 where: short stacking energy: -90.809 Base-Backbone interact. energy: -0.737 local terms energy: -91.669436 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -23.639 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: 7 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -328.183793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.183793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.292384 (E_RNA) where: Base-Base interactions energy: -239.759 where: short stacking energy: -93.446 Base-Backbone interact. energy: -0.539 local terms energy: -87.993913 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -24.909 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: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -308.671035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.671035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.889950 (E_RNA) where: Base-Base interactions energy: -224.514 where: short stacking energy: -81.387 Base-Backbone interact. energy: 0.442 local terms energy: -84.817753 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -19.653 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: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -310.582474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.582474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.619349 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -75.453 Base-Backbone interact. energy: 0.866 local terms energy: -85.009755 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -19.328 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: 5 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -278.104132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.104132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.266455 (E_RNA) where: Base-Base interactions energy: -198.023 where: short stacking energy: -72.401 Base-Backbone interact. energy: -1.154 local terms energy: -79.088889 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -16.130 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: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -283.122041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.122041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.475475 (E_RNA) where: Base-Base interactions energy: -209.071 where: short stacking energy: -79.180 Base-Backbone interact. energy: -0.355 local terms energy: -74.049914 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -17.824 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -295.744276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.744276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.861049 (E_RNA) where: Base-Base interactions energy: -220.546 where: short stacking energy: -88.285 Base-Backbone interact. energy: -0.138 local terms energy: -75.177669 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -19.520 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -322.427473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.427473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.491226 (E_RNA) where: Base-Base interactions energy: -224.832 where: short stacking energy: -91.588 Base-Backbone interact. energy: -0.982 local terms energy: -96.676764 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -23.586 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: 3 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -337.760851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.760851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.813167 (E_RNA) where: Base-Base interactions energy: -238.474 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.280 local terms energy: -99.059153 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -22.816 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: 7 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -322.152827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.152827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.165666 (E_RNA) where: Base-Base interactions energy: -242.281 where: short stacking energy: -93.412 Base-Backbone interact. energy: -0.484 local terms energy: -79.400707 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -20.654 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: 1 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -321.399067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.399067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.573901 (E_RNA) where: Base-Base interactions energy: -230.044 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.524 local terms energy: -91.005013 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -20.999 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: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -297.128948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.128948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.300699 (E_RNA) where: Base-Base interactions energy: -221.712 where: short stacking energy: -79.421 Base-Backbone interact. energy: -0.947 local terms energy: -74.641797 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -17.991 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -292.152716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.152716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.185231 (E_RNA) where: Base-Base interactions energy: -214.479 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.292 local terms energy: -77.414898 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -17.945 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: 5 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -278.117880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.117880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.475884 (E_RNA) where: Base-Base interactions energy: -197.480 where: short stacking energy: -77.777 Base-Backbone interact. energy: -0.272 local terms energy: -80.723885 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -20.351 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: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -293.273242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.273242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.324309 (E_RNA) where: Base-Base interactions energy: -210.720 where: short stacking energy: -83.531 Base-Backbone interact. energy: -0.407 local terms energy: -82.196664 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -19.478 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: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -335.334753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.334753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.484024 (E_RNA) where: Base-Base interactions energy: -233.103 where: short stacking energy: -85.723 Base-Backbone interact. energy: 0.056 local terms energy: -102.437233 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -24.765 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: 3 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -317.292080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.292080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.303441 (E_RNA) where: Base-Base interactions energy: -234.277 where: short stacking energy: -96.279 Base-Backbone interact. energy: 1.198 local terms energy: -84.223871 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -21.500 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: 1 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -312.816900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.816900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.976577 (E_RNA) where: Base-Base interactions energy: -221.608 where: short stacking energy: -82.253 Base-Backbone interact. energy: -0.248 local terms energy: -91.120497 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -22.991 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: 7 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -330.928365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.928365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.985257 (E_RNA) where: Base-Base interactions energy: -240.959 where: short stacking energy: -99.975 Base-Backbone interact. energy: -0.652 local terms energy: -89.373634 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -24.756 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: 6 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -268.014727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.014727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.063890 (E_RNA) where: Base-Base interactions energy: -190.194 where: short stacking energy: -77.366 Base-Backbone interact. energy: -0.647 local terms energy: -77.222745 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -15.690 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: 4 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -287.203113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.203113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.750368 (E_RNA) where: Base-Base interactions energy: -204.026 where: short stacking energy: -77.582 Base-Backbone interact. energy: -0.522 local terms energy: -83.202594 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -274.965771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.965771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.139819 (E_RNA) where: Base-Base interactions energy: -198.956 where: short stacking energy: -75.033 Base-Backbone interact. energy: -0.261 local terms energy: -75.922859 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -20.277 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: 446 Temperature: 1.350000 Total energy: -288.881039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.881039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.102181 (E_RNA) where: Base-Base interactions energy: -203.307 where: short stacking energy: -73.785 Base-Backbone interact. energy: -0.873 local terms energy: -84.921586 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -20.628 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: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -329.508853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.508853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.592599 (E_RNA) where: Base-Base interactions energy: -236.795 where: short stacking energy: -93.113 Base-Backbone interact. energy: -0.550 local terms energy: -92.246925 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -22.467 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: 1 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -324.656370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.656370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.677917 (E_RNA) where: Base-Base interactions energy: -236.545 where: short stacking energy: -93.837 Base-Backbone interact. energy: -0.414 local terms energy: -87.719266 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -21.592 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: 3 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -316.387598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.387598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.811482 (E_RNA) where: Base-Base interactions energy: -224.897 where: short stacking energy: -90.958 Base-Backbone interact. energy: -0.282 local terms energy: -91.632672 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -21.945 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: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -324.436107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.436107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.473216 (E_RNA) where: Base-Base interactions energy: -232.437 where: short stacking energy: -88.485 Base-Backbone interact. energy: -0.441 local terms energy: -91.594947 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -25.218 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: 6 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -283.720147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.720147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.730006 (E_RNA) where: Base-Base interactions energy: -198.130 where: short stacking energy: -72.210 Base-Backbone interact. energy: -0.460 local terms energy: -85.140087 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -15.460 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: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -303.241091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.241091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.354758 (E_RNA) where: Base-Base interactions energy: -216.526 where: short stacking energy: -81.272 Base-Backbone interact. energy: -0.324 local terms energy: -86.505208 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -20.716 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: 4 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -276.388451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.388451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.759102 (E_RNA) where: Base-Base interactions energy: -199.276 where: short stacking energy: -71.997 Base-Backbone interact. energy: -1.088 local terms energy: -76.395000 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -18.012 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -281.652859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.652859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.861215 (E_RNA) where: Base-Base interactions energy: -205.867 where: short stacking energy: -77.410 Base-Backbone interact. energy: -0.606 local terms energy: -75.388478 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -18.452 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -327.048292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.048292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.251675 (E_RNA) where: Base-Base interactions energy: -233.695 where: short stacking energy: -86.218 Base-Backbone interact. energy: -0.463 local terms energy: -93.093692 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -21.921 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: 2 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -338.337988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.337988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.425915 (E_RNA) where: Base-Base interactions energy: -232.048 where: short stacking energy: -98.357 Base-Backbone interact. energy: -0.529 local terms energy: -105.848814 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -26.455 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: 448 Temperature: 1.028571 Total energy: -319.170282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.170282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.468173 (E_RNA) where: Base-Base interactions energy: -233.795 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.505 local terms energy: -85.168466 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -20.433 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: 3 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -295.292221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.292221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.346981 (E_RNA) where: Base-Base interactions energy: -209.293 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.407 local terms energy: -85.647263 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -21.694 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: 5 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -306.123318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.123318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.259047 (E_RNA) where: Base-Base interactions energy: -222.245 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.866 local terms energy: -83.147559 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -21.778 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: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -306.005248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.005248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.133836 (E_RNA) where: Base-Base interactions energy: -217.663 where: short stacking energy: -81.165 Base-Backbone interact. energy: -0.268 local terms energy: -88.202825 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -19.652 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: 8 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -275.696378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.696378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.039077 (E_RNA) where: Base-Base interactions energy: -205.588 where: short stacking energy: -85.344 Base-Backbone interact. energy: -0.260 local terms energy: -70.191249 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -17.958 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -287.186275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.186275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.318081 (E_RNA) where: Base-Base interactions energy: -211.025 where: short stacking energy: -80.000 Base-Backbone interact. energy: -1.176 local terms energy: -75.116735 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -23.583 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: 449 Temperature: 0.900000 Total energy: -337.334890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.334890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.573697 (E_RNA) where: Base-Base interactions energy: -240.674 where: short stacking energy: -92.745 Base-Backbone interact. energy: 0.330 local terms energy: -97.229802 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -23.197 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: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -338.438596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.438596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.461484 (E_RNA) where: Base-Base interactions energy: -250.480 where: short stacking energy: -102.212 Base-Backbone interact. energy: -0.448 local terms energy: -87.533953 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -10.238 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -24.238 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: 2 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -324.433798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.433798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.587903 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -87.801 Base-Backbone interact. energy: -0.507 local terms energy: -101.799091 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -25.434 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: 449 Temperature: 1.092857 Total energy: -302.232669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.232669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.445624 (E_RNA) where: Base-Base interactions energy: -218.254 where: short stacking energy: -79.742 Base-Backbone interact. energy: -2.173 local terms energy: -82.018335 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -21.138 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: 449 Temperature: 1.157143 Total energy: -298.010874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.010874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.010874 (E_RNA) where: Base-Base interactions energy: -218.153 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.344 local terms energy: -79.514296 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -285.653932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.653932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.929482 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -73.998 Base-Backbone interact. energy: 0.082 local terms energy: -82.492414 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -18.616 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: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -281.877420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.877420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.339967 (E_RNA) where: Base-Base interactions energy: -197.884 where: short stacking energy: -80.961 Base-Backbone interact. energy: -0.570 local terms energy: -83.885786 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.463 (S_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: 449 Temperature: 1.350000 Total energy: -289.831967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.831967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.001329 (E_RNA) where: Base-Base interactions energy: -200.386 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.390 local terms energy: -89.225118 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -21.726 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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -349.159289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.159289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.267962 (E_RNA) where: Base-Base interactions energy: -254.302 where: short stacking energy: -102.160 Base-Backbone interact. energy: 0.417 local terms energy: -95.382917 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -24.819 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: 1 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -326.751218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.751218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.808082 (E_RNA) where: Base-Base interactions energy: -239.657 where: short stacking energy: -88.519 Base-Backbone interact. energy: -1.083 local terms energy: -86.068656 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -22.084 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: 5 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -295.086431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.086431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.098415 (E_RNA) where: Base-Base interactions energy: -207.223 where: short stacking energy: -68.448 Base-Backbone interact. energy: -0.391 local terms energy: -87.484984 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -16.815 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -316.568994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.568994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.650562 (E_RNA) where: Base-Base interactions energy: -226.410 where: short stacking energy: -91.137 Base-Backbone interact. energy: 2.266 local terms energy: -92.507076 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -23.740 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: 450 Temperature: 1.157143 Total energy: -276.843391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.843391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.915890 (E_RNA) where: Base-Base interactions energy: -204.680 where: short stacking energy: -73.849 Base-Backbone interact. energy: -1.003 local terms energy: -71.232620 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -14.663 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: 3 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -286.806881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.806881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.261878 (E_RNA) where: Base-Base interactions energy: -201.250 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.400 local terms energy: -85.611235 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -22.611 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: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -247.880777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.880777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.978830 (E_RNA) where: Base-Base interactions energy: -177.118 where: short stacking energy: -63.730 Base-Backbone interact. energy: -0.212 local terms energy: -70.648791 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -12.710 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: 450 Temperature: 1.350000 Total energy: -274.251969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.251969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.403258 (E_RNA) where: Base-Base interactions energy: -191.352 where: short stacking energy: -69.502 Base-Backbone interact. energy: 0.163 local terms energy: -83.214527 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -20.775 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: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -338.015530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.015530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.412224 (E_RNA) where: Base-Base interactions energy: -239.576 where: short stacking energy: -94.550 Base-Backbone interact. energy: -0.923 local terms energy: -97.913220 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -23.752 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -332.311176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.311176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.481028 (E_RNA) where: Base-Base interactions energy: -242.731 where: short stacking energy: -94.074 Base-Backbone interact. energy: 0.359 local terms energy: -90.109357 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -24.113 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: 5 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -305.272828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.272828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.557083 (E_RNA) where: Base-Base interactions energy: -211.376 where: short stacking energy: -79.298 Base-Backbone interact. energy: -0.401 local terms energy: -93.780393 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -22.848 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: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -282.569153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.569153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.652973 (E_RNA) where: Base-Base interactions energy: -206.275 where: short stacking energy: -69.405 Base-Backbone interact. energy: -0.524 local terms energy: -75.854269 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -16.619 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: 2 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -307.388791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.388791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.552264 (E_RNA) where: Base-Base interactions energy: -218.410 where: short stacking energy: -95.143 Base-Backbone interact. energy: 3.892 local terms energy: -93.034142 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -24.553 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: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -279.976604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.976604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.049971 (E_RNA) where: Base-Base interactions energy: -206.115 where: short stacking energy: -79.349 Base-Backbone interact. energy: -0.127 local terms energy: -73.808290 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -18.767 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: 4 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -256.964562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.964562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.057961 (E_RNA) where: Base-Base interactions energy: -191.043 where: short stacking energy: -66.140 Base-Backbone interact. energy: -0.426 local terms energy: -65.588384 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -13.150 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: 451 Temperature: 1.350000 Total energy: -261.909036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.909036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.952275 (E_RNA) where: Base-Base interactions energy: -188.008 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.589 local terms energy: -73.355439 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -16.595 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: 452 Temperature: 0.900000 Total energy: -351.728988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.728988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.819875 (E_RNA) where: Base-Base interactions energy: -251.942 where: short stacking energy: -94.709 Base-Backbone interact. energy: -0.355 local terms energy: -99.522549 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -23.357 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: 7 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -337.129435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.129435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.341056 (E_RNA) where: Base-Base interactions energy: -244.111 where: short stacking energy: -96.745 Base-Backbone interact. energy: -0.289 local terms energy: -92.941292 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -23.270 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -310.902533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.902533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.957930 (E_RNA) where: Base-Base interactions energy: -221.129 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.490 local terms energy: -89.339022 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -24.651 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: 8 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -288.572224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.572224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.698098 (E_RNA) where: Base-Base interactions energy: -208.932 where: short stacking energy: -77.973 Base-Backbone interact. energy: -0.526 local terms energy: -79.239656 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -16.907 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: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -313.658150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.658150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.702833 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -94.585 Base-Backbone interact. energy: -0.146 local terms energy: -92.321745 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -23.719 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: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -288.437336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.437336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.561529 (E_RNA) where: Base-Base interactions energy: -214.093 where: short stacking energy: -88.311 Base-Backbone interact. energy: 0.255 local terms energy: -74.723772 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -23.550 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: 452 Temperature: 1.285714 Total energy: -280.744636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.744636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.774625 (E_RNA) where: Base-Base interactions energy: -197.610 where: short stacking energy: -74.615 Base-Backbone interact. energy: -1.433 local terms energy: -81.731500 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -17.408 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -253.028558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.028558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.319587 (E_RNA) where: Base-Base interactions energy: -189.401 where: short stacking energy: -65.937 Base-Backbone interact. energy: -0.887 local terms energy: -63.031267 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -11.673 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: 453 Temperature: 0.900000 Total energy: -337.517389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.517389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.660871 (E_RNA) where: Base-Base interactions energy: -253.596 where: short stacking energy: -90.333 Base-Backbone interact. energy: -0.613 local terms energy: -83.451490 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -20.018 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: 453 Temperature: 0.964286 Total energy: -332.840468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.840468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.865428 (E_RNA) where: Base-Base interactions energy: -250.317 where: short stacking energy: -95.300 Base-Backbone interact. energy: -0.325 local terms energy: -82.223149 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -21.118 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: 5 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -318.270021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.270021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.325640 (E_RNA) where: Base-Base interactions energy: -234.732 where: short stacking energy: -94.825 Base-Backbone interact. energy: 1.030 local terms energy: -84.623696 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -20.145 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: 453 Temperature: 1.092857 Total energy: -315.826253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.826253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.902914 (E_RNA) where: Base-Base interactions energy: -221.347 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.363 local terms energy: -94.193499 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -25.264 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: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -302.723051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.723051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.850358 (E_RNA) where: Base-Base interactions energy: -208.964 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.168 local terms energy: -93.718597 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -24.534 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: 453 Temperature: 1.221429 Total energy: -302.391748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.391748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.511823 (E_RNA) where: Base-Base interactions energy: -222.618 where: short stacking energy: -87.801 Base-Backbone interact. energy: -0.303 local terms energy: -79.590806 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -23.110 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: 6 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -268.908878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.908878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.927111 (E_RNA) where: Base-Base interactions energy: -182.538 where: short stacking energy: -73.301 Base-Backbone interact. energy: -0.629 local terms energy: -85.760301 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -19.799 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -266.054103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.054103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.378570 (E_RNA) where: Base-Base interactions energy: -200.676 where: short stacking energy: -77.284 Base-Backbone interact. energy: 0.322 local terms energy: -66.025512 where: bonds (distance) C4'-P energy: -5.091 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -15.791 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -344.804404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.804404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.804404 (E_RNA) where: Base-Base interactions energy: -243.112 where: short stacking energy: -95.630 Base-Backbone interact. energy: -0.725 local terms energy: -100.968159 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -332.595188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.595188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.625450 (E_RNA) where: Base-Base interactions energy: -236.225 where: short stacking energy: -90.525 Base-Backbone interact. energy: -0.175 local terms energy: -96.225115 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -19.704 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: 5 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -302.705177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.705177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.843204 (E_RNA) where: Base-Base interactions energy: -216.895 where: short stacking energy: -81.916 Base-Backbone interact. energy: -0.573 local terms energy: -85.376033 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -20.140 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: 2 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -296.543573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.543573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.639431 (E_RNA) where: Base-Base interactions energy: -218.235 where: short stacking energy: -80.174 Base-Backbone interact. energy: 1.288 local terms energy: -79.692719 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -17.375 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: 454 Temperature: 1.157143 Total energy: -313.506424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.506424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.605423 (E_RNA) where: Base-Base interactions energy: -218.370 where: short stacking energy: -83.963 Base-Backbone interact. energy: -0.447 local terms energy: -94.788256 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -23.194 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: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -301.713499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.713499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.807090 (E_RNA) where: Base-Base interactions energy: -215.000 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.520 local terms energy: -86.287023 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -24.104 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: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -283.067188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.067188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.118734 (E_RNA) where: Base-Base interactions energy: -199.775 where: short stacking energy: -73.801 Base-Backbone interact. energy: 0.873 local terms energy: -84.216555 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -16.772 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -278.063900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.063900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.596247 (E_RNA) where: Base-Base interactions energy: -192.785 where: short stacking energy: -75.175 Base-Backbone interact. energy: -0.620 local terms energy: -85.191124 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -19.710 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -338.738228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.738228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.837782 (E_RNA) where: Base-Base interactions energy: -241.199 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.787 local terms energy: -96.851654 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -18.098 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: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -323.512923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.512923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.716385 (E_RNA) where: Base-Base interactions energy: -234.363 where: short stacking energy: -93.317 Base-Backbone interact. energy: -0.720 local terms energy: -88.633659 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -20.427 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -305.790175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.790175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.063597 (E_RNA) where: Base-Base interactions energy: -215.922 where: short stacking energy: -80.416 Base-Backbone interact. energy: -0.562 local terms energy: -89.579919 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -19.405 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: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -312.367413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.367413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.488085 (E_RNA) where: Base-Base interactions energy: -216.651 where: short stacking energy: -88.225 Base-Backbone interact. energy: -0.377 local terms energy: -95.459688 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -26.337 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: 2 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -305.076037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.076037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.332189 (E_RNA) where: Base-Base interactions energy: -227.971 where: short stacking energy: -85.110 Base-Backbone interact. energy: -0.327 local terms energy: -77.033669 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -19.419 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: 455 Temperature: 1.221429 Total energy: -283.654339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.654339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.686803 (E_RNA) where: Base-Base interactions energy: -205.849 where: short stacking energy: -78.416 Base-Backbone interact. energy: -0.597 local terms energy: -77.240992 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -18.532 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: 8 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -285.686098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.686098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.486015 (E_RNA) where: Base-Base interactions energy: -194.063 where: short stacking energy: -70.942 Base-Backbone interact. energy: -0.531 local terms energy: -91.892241 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -291.309597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.309597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.530771 (E_RNA) where: Base-Base interactions energy: -211.606 where: short stacking energy: -83.801 Base-Backbone interact. energy: -0.615 local terms energy: -79.309164 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -19.762 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: 456 Temperature: 0.900000 Total energy: -333.000468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.000468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.092031 (E_RNA) where: Base-Base interactions energy: -235.563 where: short stacking energy: -98.218 Base-Backbone interact. energy: 0.235 local terms energy: -97.763335 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -23.287 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: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -333.057836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.057836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.207043 (E_RNA) where: Base-Base interactions energy: -243.204 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.286 local terms energy: -89.716263 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -26.971 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: 456 Temperature: 1.028571 Total energy: -311.633001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.633001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.995098 (E_RNA) where: Base-Base interactions energy: -223.870 where: short stacking energy: -87.339 Base-Backbone interact. energy: 0.847 local terms energy: -88.972474 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -22.682 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -310.687714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.687714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.896191 (E_RNA) where: Base-Base interactions energy: -228.811 where: short stacking energy: -90.367 Base-Backbone interact. energy: -0.536 local terms energy: -81.548660 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -19.568 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: 2 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -308.865101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.865101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.959224 (E_RNA) where: Base-Base interactions energy: -217.492 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.334 local terms energy: -91.133469 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -22.737 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: 4 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -268.148478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.148478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.211928 (E_RNA) where: Base-Base interactions energy: -184.453 where: short stacking energy: -67.396 Base-Backbone interact. energy: -2.028 local terms energy: -81.730791 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -18.476 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: 6 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -290.752553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.752553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.054514 (E_RNA) where: Base-Base interactions energy: -214.968 where: short stacking energy: -92.828 Base-Backbone interact. energy: -0.603 local terms energy: -75.483275 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -21.591 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: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -286.233651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.233651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.301913 (E_RNA) where: Base-Base interactions energy: -209.010 where: short stacking energy: -79.196 Base-Backbone interact. energy: -0.497 local terms energy: -76.794618 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -18.374 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: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -340.629519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.629519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.718271 (E_RNA) where: Base-Base interactions energy: -242.671 where: short stacking energy: -99.050 Base-Backbone interact. energy: -0.396 local terms energy: -97.650488 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -21.925 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: 3 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -326.076412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.076412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.076412 (E_RNA) where: Base-Base interactions energy: -230.733 where: short stacking energy: -90.060 Base-Backbone interact. energy: -0.722 local terms energy: -94.621147 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -338.283212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.283212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.299755 (E_RNA) where: Base-Base interactions energy: -245.207 where: short stacking energy: -93.035 Base-Backbone interact. energy: -0.629 local terms energy: -92.464490 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -23.746 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: 2 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -300.957693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.957693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.020186 (E_RNA) where: Base-Base interactions energy: -203.743 where: short stacking energy: -79.376 Base-Backbone interact. energy: -1.477 local terms energy: -95.800261 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -23.668 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: 5 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -296.202275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.202275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.294956 (E_RNA) where: Base-Base interactions energy: -212.752 where: short stacking energy: -73.579 Base-Backbone interact. energy: -0.288 local terms energy: -83.255310 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -16.688 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -278.161400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.161400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.171985 (E_RNA) where: Base-Base interactions energy: -214.142 where: short stacking energy: -74.855 Base-Backbone interact. energy: 0.145 local terms energy: -64.175135 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -2.323 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -17.759 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: 6 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -279.945353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.945353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.071245 (E_RNA) where: Base-Base interactions energy: -207.384 where: short stacking energy: -83.761 Base-Backbone interact. energy: -0.397 local terms energy: -72.290581 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -20.259 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: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -299.444223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.444223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.523310 (E_RNA) where: Base-Base interactions energy: -216.929 where: short stacking energy: -86.334 Base-Backbone interact. energy: -0.792 local terms energy: -81.801987 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -17.095 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: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -332.315405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.315405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.512001 (E_RNA) where: Base-Base interactions energy: -236.162 where: short stacking energy: -92.130 Base-Backbone interact. energy: -0.008 local terms energy: -96.342600 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -22.110 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -317.819688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.819688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.868845 (E_RNA) where: Base-Base interactions energy: -229.787 where: short stacking energy: -87.977 Base-Backbone interact. energy: -0.965 local terms energy: -87.117255 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -20.313 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: 7 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -330.828450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.828450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.026822 (E_RNA) where: Base-Base interactions energy: -244.335 where: short stacking energy: -91.692 Base-Backbone interact. energy: 1.963 local terms energy: -88.655694 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -20.387 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: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -310.453745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.453745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.487342 (E_RNA) where: Base-Base interactions energy: -220.069 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.241 local terms energy: -90.177457 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -20.382 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: 4 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -283.975694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.975694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.079254 (E_RNA) where: Base-Base interactions energy: -204.329 where: short stacking energy: -75.635 Base-Backbone interact. energy: -0.296 local terms energy: -79.454594 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -17.417 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: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -281.617170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.617170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.209429 (E_RNA) where: Base-Base interactions energy: -198.306 where: short stacking energy: -71.338 Base-Backbone interact. energy: 0.127 local terms energy: -84.030323 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -15.757 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -302.551654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.551654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.881720 (E_RNA) where: Base-Base interactions energy: -212.596 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.643 local terms energy: -89.642882 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -20.931 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: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -279.448709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.448709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.709645 (E_RNA) where: Base-Base interactions energy: -205.784 where: short stacking energy: -75.957 Base-Backbone interact. energy: 1.525 local terms energy: -75.450903 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -18.532 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: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -338.824893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.824893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.119061 (E_RNA) where: Base-Base interactions energy: -239.059 where: short stacking energy: -94.340 Base-Backbone interact. energy: 0.132 local terms energy: -100.191652 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -24.803 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: 7 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -344.583910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.583910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.713404 (E_RNA) where: Base-Base interactions energy: -252.479 where: short stacking energy: -94.642 Base-Backbone interact. energy: -0.383 local terms energy: -91.850964 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -22.402 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: 1 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -322.743706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.743706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.068389 (E_RNA) where: Base-Base interactions energy: -234.703 where: short stacking energy: -93.531 Base-Backbone interact. energy: -0.252 local terms energy: -88.113999 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -23.462 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -296.162074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.162074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.347018 (E_RNA) where: Base-Base interactions energy: -213.499 where: short stacking energy: -85.891 Base-Backbone interact. energy: 0.831 local terms energy: -83.679279 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -16.419 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: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -300.381808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.381808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.437907 (E_RNA) where: Base-Base interactions energy: -222.394 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.132 local terms energy: -77.911089 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -21.722 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: 8 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -292.009100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.009100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.373632 (E_RNA) where: Base-Base interactions energy: -204.058 where: short stacking energy: -71.453 Base-Backbone interact. energy: -0.065 local terms energy: -88.251432 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -19.712 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: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -269.576134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.576134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.823385 (E_RNA) where: Base-Base interactions energy: -191.698 where: short stacking energy: -75.988 Base-Backbone interact. energy: -0.383 local terms energy: -77.742149 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -17.957 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: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -271.299725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.299725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.734449 (E_RNA) where: Base-Base interactions energy: -190.222 where: short stacking energy: -67.229 Base-Backbone interact. energy: 0.220 local terms energy: -81.732576 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -17.955 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -344.003398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.003398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.076557 (E_RNA) where: Base-Base interactions energy: -252.392 where: short stacking energy: -101.023 Base-Backbone interact. energy: 0.048 local terms energy: -91.732352 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -24.796 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: 3 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -332.024375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.024375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.252304 (E_RNA) where: Base-Base interactions energy: -228.399 where: short stacking energy: -96.048 Base-Backbone interact. energy: -1.120 local terms energy: -102.733853 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -27.100 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -315.600339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.600339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.772630 (E_RNA) where: Base-Base interactions energy: -220.076 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.253 local terms energy: -95.444104 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -20.035 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: 1 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -306.106739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.106739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.214696 (E_RNA) where: Base-Base interactions energy: -223.992 where: short stacking energy: -93.169 Base-Backbone interact. energy: 0.511 local terms energy: -82.733962 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -21.702 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: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -293.726868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.726868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.799411 (E_RNA) where: Base-Base interactions energy: -213.755 where: short stacking energy: -73.935 Base-Backbone interact. energy: 0.570 local terms energy: -80.614110 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -16.323 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -277.831724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.831724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.142187 (E_RNA) where: Base-Base interactions energy: -207.118 where: short stacking energy: -83.391 Base-Backbone interact. energy: -0.340 local terms energy: -70.683621 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -19.515 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: 460 Temperature: 1.285714 Total energy: -280.600731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.600731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.825479 (E_RNA) where: Base-Base interactions energy: -203.501 where: short stacking energy: -78.965 Base-Backbone interact. energy: -0.750 local terms energy: -76.574813 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -18.316 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: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -270.789065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.789065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.958577 (E_RNA) where: Base-Base interactions energy: -196.070 where: short stacking energy: -71.991 Base-Backbone interact. energy: -0.324 local terms energy: -74.563718 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -22.027 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: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -348.754520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.754520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.843742 (E_RNA) where: Base-Base interactions energy: -249.868 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.780 local terms energy: -98.194980 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -23.872 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: 3 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -337.894269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.894269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.907924 (E_RNA) where: Base-Base interactions energy: -236.727 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.585 local terms energy: -100.595934 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -23.398 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: 2 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -320.773793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.773793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.848372 (E_RNA) where: Base-Base interactions energy: -231.741 where: short stacking energy: -85.050 Base-Backbone interact. energy: -0.506 local terms energy: -88.601338 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -16.602 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: 1 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -314.421664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.421664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.540889 (E_RNA) where: Base-Base interactions energy: -234.066 where: short stacking energy: -92.839 Base-Backbone interact. energy: -0.691 local terms energy: -79.783592 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -21.621 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: 8 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -296.507510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.507510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.834053 (E_RNA) where: Base-Base interactions energy: -212.553 where: short stacking energy: -80.786 Base-Backbone interact. energy: -0.383 local terms energy: -83.898295 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -17.518 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -301.660060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.660060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.778695 (E_RNA) where: Base-Base interactions energy: -212.387 where: short stacking energy: -76.587 Base-Backbone interact. energy: -1.102 local terms energy: -88.289802 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -20.309 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: 461 Temperature: 1.285714 Total energy: -271.753273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.753273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.753273 (E_RNA) where: Base-Base interactions energy: -208.245 where: short stacking energy: -69.004 Base-Backbone interact. energy: -0.278 local terms energy: -63.230280 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -278.817906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.817906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.879944 (E_RNA) where: Base-Base interactions energy: -214.533 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.016 local terms energy: -64.331700 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -3.775 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -20.512 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: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -328.154054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.154054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.375943 (E_RNA) where: Base-Base interactions energy: -234.580 where: short stacking energy: -95.766 Base-Backbone interact. energy: -0.345 local terms energy: -93.451875 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -23.697 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: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -334.414513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.414513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.505505 (E_RNA) where: Base-Base interactions energy: -241.569 where: short stacking energy: -95.653 Base-Backbone interact. energy: -0.357 local terms energy: -92.579795 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -23.926 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: 1 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -313.401789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.401789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.410964 (E_RNA) where: Base-Base interactions energy: -230.009 where: short stacking energy: -85.641 Base-Backbone interact. energy: -0.172 local terms energy: -83.229679 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -17.712 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: 462 Temperature: 1.092857 Total energy: -309.366458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.366458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.414408 (E_RNA) where: Base-Base interactions energy: -220.524 where: short stacking energy: -86.949 Base-Backbone interact. energy: -0.797 local terms energy: -88.093463 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -19.702 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: 6 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -285.069638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.069638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.264493 (E_RNA) where: Base-Base interactions energy: -208.183 where: short stacking energy: -79.868 Base-Backbone interact. energy: -1.036 local terms energy: -76.045588 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -15.648 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: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -291.233582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.233582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.618235 (E_RNA) where: Base-Base interactions energy: -219.927 where: short stacking energy: -84.155 Base-Backbone interact. energy: -0.286 local terms energy: -71.405298 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -21.257 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: 5 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -279.598795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.598795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.842530 (E_RNA) where: Base-Base interactions energy: -202.566 where: short stacking energy: -77.111 Base-Backbone interact. energy: -0.502 local terms energy: -76.774735 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -19.184 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: 462 Temperature: 1.350000 Total energy: -271.007274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.007274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.282141 (E_RNA) where: Base-Base interactions energy: -189.886 where: short stacking energy: -75.450 Base-Backbone interact. energy: 0.308 local terms energy: -81.703848 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -17.135 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: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -327.379326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.379326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.613136 (E_RNA) where: Base-Base interactions energy: -241.019 where: short stacking energy: -97.164 Base-Backbone interact. energy: -1.775 local terms energy: -84.819076 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -22.535 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: 463 Temperature: 0.964286 Total energy: -324.816209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.816209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.005059 (E_RNA) where: Base-Base interactions energy: -231.849 where: short stacking energy: -91.862 Base-Backbone interact. energy: -0.338 local terms energy: -92.818267 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -25.827 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: 1 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -314.894149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.894149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.276986 (E_RNA) where: Base-Base interactions energy: -229.118 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.402 local terms energy: -85.757181 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -18.135 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: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -291.854768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.854768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.071699 (E_RNA) where: Base-Base interactions energy: -213.267 where: short stacking energy: -69.877 Base-Backbone interact. energy: 2.492 local terms energy: -81.296823 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -17.375 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: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -302.933141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.933141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.971606 (E_RNA) where: Base-Base interactions energy: -214.049 where: short stacking energy: -84.204 Base-Backbone interact. energy: -0.205 local terms energy: -88.717979 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -21.584 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: 5 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -274.124389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.124389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.552466 (E_RNA) where: Base-Base interactions energy: -204.335 where: short stacking energy: -76.041 Base-Backbone interact. energy: 3.447 local terms energy: -73.664490 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -17.272 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: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -287.807206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.807206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.017426 (E_RNA) where: Base-Base interactions energy: -207.162 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.573 local terms energy: -80.282664 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -16.596 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -283.509715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.509715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.857383 (E_RNA) where: Base-Base interactions energy: -195.975 where: short stacking energy: -79.767 Base-Backbone interact. energy: -0.372 local terms energy: -87.510531 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -21.586 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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -331.618457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.618457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.631561 (E_RNA) where: Base-Base interactions energy: -232.876 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.480 local terms energy: -98.275420 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -26.066 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: 464 Temperature: 0.964286 Total energy: -330.000799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.000799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.219738 (E_RNA) where: Base-Base interactions energy: -235.232 where: short stacking energy: -89.522 Base-Backbone interact. energy: -0.729 local terms energy: -94.259336 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -19.552 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: 1 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -322.986011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.986011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.016589 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -85.254 Base-Backbone interact. energy: -0.443 local terms energy: -79.801862 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -18.663 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: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -295.523002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.523002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.797360 (E_RNA) where: Base-Base interactions energy: -215.451 where: short stacking energy: -76.072 Base-Backbone interact. energy: 2.678 local terms energy: -83.024603 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -20.126 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: 2 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -296.523506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.523506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.616000 (E_RNA) where: Base-Base interactions energy: -207.981 where: short stacking energy: -83.492 Base-Backbone interact. energy: -0.858 local terms energy: -87.777024 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -22.581 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: 5 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -279.435418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.435418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.636592 (E_RNA) where: Base-Base interactions energy: -199.011 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.828 local terms energy: -79.797752 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -16.369 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: 8 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -291.840875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.840875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.864435 (E_RNA) where: Base-Base interactions energy: -206.727 where: short stacking energy: -70.385 Base-Backbone interact. energy: -0.562 local terms energy: -84.574946 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -15.440 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -282.902330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.902330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.082743 (E_RNA) where: Base-Base interactions energy: -206.306 where: short stacking energy: -61.307 Base-Backbone interact. energy: 0.352 local terms energy: -77.128023 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -16.578 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: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -335.328624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.328624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.383013 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -96.134 Base-Backbone interact. energy: -0.006 local terms energy: -100.741465 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -25.030 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: 7 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -328.116940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.116940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.357356 (E_RNA) where: Base-Base interactions energy: -232.326 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.469 local terms energy: -95.562897 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -22.969 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: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -320.139318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.139318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.360931 (E_RNA) where: Base-Base interactions energy: -228.315 where: short stacking energy: -82.324 Base-Backbone interact. energy: -0.673 local terms energy: -91.372972 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -21.488 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: 2 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -324.086422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.086422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.296914 (E_RNA) where: Base-Base interactions energy: -222.248 where: short stacking energy: -94.632 Base-Backbone interact. energy: -0.685 local terms energy: -101.363853 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -25.309 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: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -291.939215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.939215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.094152 (E_RNA) where: Base-Base interactions energy: -206.224 where: short stacking energy: -81.017 Base-Backbone interact. energy: -0.900 local terms energy: -84.969567 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -18.931 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: 8 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -281.355483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.355483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.386900 (E_RNA) where: Base-Base interactions energy: -198.662 where: short stacking energy: -74.532 Base-Backbone interact. energy: -0.721 local terms energy: -82.004066 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -15.694 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -276.011282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.011282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.072434 (E_RNA) where: Base-Base interactions energy: -196.088 where: short stacking energy: -69.350 Base-Backbone interact. energy: -0.179 local terms energy: -79.805750 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -18.249 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: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -271.141622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.141622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.370997 (E_RNA) where: Base-Base interactions energy: -200.067 where: short stacking energy: -71.169 Base-Backbone interact. energy: 0.514 local terms energy: -71.818238 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -16.880 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -327.418488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.418488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.594604 (E_RNA) where: Base-Base interactions energy: -237.447 where: short stacking energy: -88.357 Base-Backbone interact. energy: -0.432 local terms energy: -89.714962 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -5.877 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: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -321.333711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.333711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.606824 (E_RNA) where: Base-Base interactions energy: -217.194 where: short stacking energy: -88.875 Base-Backbone interact. energy: -0.624 local terms energy: -103.788810 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -26.570 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: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -328.308970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.308970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.347744 (E_RNA) where: Base-Base interactions energy: -228.910 where: short stacking energy: -91.250 Base-Backbone interact. energy: 0.702 local terms energy: -100.139784 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -25.404 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: 1 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -313.902224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.902224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.925536 (E_RNA) where: Base-Base interactions energy: -229.481 where: short stacking energy: -86.532 Base-Backbone interact. energy: -0.464 local terms energy: -83.980941 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -22.785 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: 8 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -297.845845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.845845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.225558 (E_RNA) where: Base-Base interactions energy: -222.262 where: short stacking energy: -85.920 Base-Backbone interact. energy: -0.615 local terms energy: -75.347998 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -15.995 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -284.507571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.507571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.884288 (E_RNA) where: Base-Base interactions energy: -200.835 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.503 local terms energy: -83.546252 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -16.174 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: 5 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -273.631861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.631861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.716294 (E_RNA) where: Base-Base interactions energy: -202.607 where: short stacking energy: -72.225 Base-Backbone interact. energy: -1.373 local terms energy: -69.736015 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -12.043 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: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -282.247214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.247214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.524572 (E_RNA) where: Base-Base interactions energy: -201.220 where: short stacking energy: -80.980 Base-Backbone interact. energy: -0.520 local terms energy: -80.784282 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -18.764 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: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -335.921949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.921949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.921949 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.437 local terms energy: -92.620265 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -328.165086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.165086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.167223 (E_RNA) where: Base-Base interactions energy: -232.595 where: short stacking energy: -99.219 Base-Backbone interact. energy: -0.525 local terms energy: -95.047726 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -22.969 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: 467 Temperature: 1.028571 Total energy: -325.913043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.913043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.009796 (E_RNA) where: Base-Base interactions energy: -232.301 where: short stacking energy: -89.536 Base-Backbone interact. energy: -0.198 local terms energy: -93.510878 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -23.715 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: 1 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -314.531475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.531475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.852377 (E_RNA) where: Base-Base interactions energy: -216.910 where: short stacking energy: -77.182 Base-Backbone interact. energy: -0.025 local terms energy: -97.917598 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -21.293 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -295.067301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.067301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.290529 (E_RNA) where: Base-Base interactions energy: -215.006 where: short stacking energy: -82.851 Base-Backbone interact. energy: -1.340 local terms energy: -78.944392 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -21.991 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: 5 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -289.130950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.130950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.137030 (E_RNA) where: Base-Base interactions energy: -205.707 where: short stacking energy: -78.419 Base-Backbone interact. energy: -1.502 local terms energy: -81.927348 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -17.154 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: 6 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -292.635820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.635820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.937586 (E_RNA) where: Base-Base interactions energy: -202.955 where: short stacking energy: -74.074 Base-Backbone interact. energy: -0.759 local terms energy: -89.224171 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -18.045 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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -267.265503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.265503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.404098 (E_RNA) where: Base-Base interactions energy: -201.108 where: short stacking energy: -75.313 Base-Backbone interact. energy: -0.272 local terms energy: -66.024274 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -1.700 tors. eta vs tors. theta energy: -15.292 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: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -320.792702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.792702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.979819 (E_RNA) where: Base-Base interactions energy: -222.098 where: short stacking energy: -88.616 Base-Backbone interact. energy: -0.607 local terms energy: -98.275033 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -22.778 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -328.335699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.335699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.380802 (E_RNA) where: Base-Base interactions energy: -233.414 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.413 local terms energy: -94.554099 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -21.020 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: 468 Temperature: 1.028571 Total energy: -332.157287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.157287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.157378 (E_RNA) where: Base-Base interactions energy: -234.603 where: short stacking energy: -94.515 Base-Backbone interact. energy: 0.129 local terms energy: -97.683979 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -310.123759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.123759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.252105 (E_RNA) where: Base-Base interactions energy: -222.863 where: short stacking energy: -84.171 Base-Backbone interact. energy: -0.025 local terms energy: -87.364276 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -17.403 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -290.526276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.526276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.967195 (E_RNA) where: Base-Base interactions energy: -210.419 where: short stacking energy: -77.992 Base-Backbone interact. energy: -1.230 local terms energy: -79.317714 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -16.269 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: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -292.959783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.959783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.118813 (E_RNA) where: Base-Base interactions energy: -209.803 where: short stacking energy: -82.571 Base-Backbone interact. energy: -1.149 local terms energy: -82.167027 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -20.575 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: 6 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -275.714720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.714720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.872081 (E_RNA) where: Base-Base interactions energy: -198.489 where: short stacking energy: -72.742 Base-Backbone interact. energy: 0.621 local terms energy: -78.004033 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -19.562 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -258.784594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.784594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.871660 (E_RNA) where: Base-Base interactions energy: -189.416 where: short stacking energy: -62.060 Base-Backbone interact. energy: -0.484 local terms energy: -68.971114 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -17.232 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: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -322.764782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.764782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.764782 (E_RNA) where: Base-Base interactions energy: -227.737 where: short stacking energy: -82.217 Base-Backbone interact. energy: 0.138 local terms energy: -95.165712 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -329.007298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.007298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.113459 (E_RNA) where: Base-Base interactions energy: -231.500 where: short stacking energy: -90.068 Base-Backbone interact. energy: 0.072 local terms energy: -97.685451 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -24.246 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: 7 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -324.592277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.592277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.845678 (E_RNA) where: Base-Base interactions energy: -233.858 where: short stacking energy: -91.830 Base-Backbone interact. energy: -1.472 local terms energy: -89.516015 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -22.702 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: 1 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -306.615197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.615197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.693197 (E_RNA) where: Base-Base interactions energy: -223.981 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.852 local terms energy: -81.860855 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -16.607 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: 5 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -278.119393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.119393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.168476 (E_RNA) where: Base-Base interactions energy: -197.689 where: short stacking energy: -65.563 Base-Backbone interact. energy: -0.852 local terms energy: -79.627691 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -13.343 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: 6 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -303.802980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.802980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.013419 (E_RNA) where: Base-Base interactions energy: -221.260 where: short stacking energy: -94.365 Base-Backbone interact. energy: 1.645 local terms energy: -84.398342 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -24.077 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: 8 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -270.172259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.172259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.714006 (E_RNA) where: Base-Base interactions energy: -191.388 where: short stacking energy: -73.628 Base-Backbone interact. energy: -0.718 local terms energy: -78.607925 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -16.682 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: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -248.100465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.100465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.213959 (E_RNA) where: Base-Base interactions energy: -175.864 where: short stacking energy: -61.087 Base-Backbone interact. energy: -0.577 local terms energy: -71.772915 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -12.604 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: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -330.238005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.238005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.371275 (E_RNA) where: Base-Base interactions energy: -235.478 where: short stacking energy: -99.317 Base-Backbone interact. energy: -0.642 local terms energy: -94.252080 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -24.037 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: 2 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -314.008319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.008319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.069664 (E_RNA) where: Base-Base interactions energy: -223.113 where: short stacking energy: -87.637 Base-Backbone interact. energy: -0.284 local terms energy: -90.672540 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -20.489 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: 7 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -326.805889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.805889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.009269 (E_RNA) where: Base-Base interactions energy: -236.981 where: short stacking energy: -95.010 Base-Backbone interact. energy: -0.499 local terms energy: -89.529655 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -21.535 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: 1 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -308.249591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.249591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.481943 (E_RNA) where: Base-Base interactions energy: -223.820 where: short stacking energy: -86.114 Base-Backbone interact. energy: -0.339 local terms energy: -84.322507 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -20.246 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -298.551276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.551276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.923302 (E_RNA) where: Base-Base interactions energy: -205.983 where: short stacking energy: -80.846 Base-Backbone interact. energy: -0.588 local terms energy: -92.352468 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -21.971 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: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -294.301573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.301573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.535347 (E_RNA) where: Base-Base interactions energy: -206.918 where: short stacking energy: -77.808 Base-Backbone interact. energy: -0.140 local terms energy: -87.477976 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -18.099 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: 8 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -264.932143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.932143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.961225 (E_RNA) where: Base-Base interactions energy: -193.381 where: short stacking energy: -74.639 Base-Backbone interact. energy: -1.196 local terms energy: -70.383633 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -14.366 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -284.437382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.437382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.852797 (E_RNA) where: Base-Base interactions energy: -209.241 where: short stacking energy: -72.983 Base-Backbone interact. energy: 0.355 local terms energy: -75.966802 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -21.908 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: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -333.134474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.134474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.445582 (E_RNA) where: Base-Base interactions energy: -238.597 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.515 local terms energy: -94.333316 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -25.498 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: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -339.295502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.295502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.409352 (E_RNA) where: Base-Base interactions energy: -241.438 where: short stacking energy: -98.579 Base-Backbone interact. energy: -0.229 local terms energy: -97.741985 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -22.843 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: 2 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -315.117265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.117265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.152856 (E_RNA) where: Base-Base interactions energy: -222.344 where: short stacking energy: -83.420 Base-Backbone interact. energy: -0.712 local terms energy: -92.096917 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -23.001 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: 6 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -301.769776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.769776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.835257 (E_RNA) where: Base-Base interactions energy: -228.835 where: short stacking energy: -83.739 Base-Backbone interact. energy: -0.837 local terms energy: -72.162891 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -19.679 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: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -291.576300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.576300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.142003 (E_RNA) where: Base-Base interactions energy: -206.079 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.929 local terms energy: -85.133646 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -24.308 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: 8 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -295.677622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.677622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.777934 (E_RNA) where: Base-Base interactions energy: -223.380 where: short stacking energy: -86.058 Base-Backbone interact. energy: 3.179 local terms energy: -75.577081 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -24.337 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: 5 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -286.309303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.309303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.397778 (E_RNA) where: Base-Base interactions energy: -205.043 where: short stacking energy: -77.321 Base-Backbone interact. energy: -0.263 local terms energy: -81.091898 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -20.613 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -276.871948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.871948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.354146 (E_RNA) where: Base-Base interactions energy: -199.109 where: short stacking energy: -74.824 Base-Backbone interact. energy: -0.563 local terms energy: -77.681915 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -18.778 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -354.736556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.736556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.782555 (E_RNA) where: Base-Base interactions energy: -258.084 where: short stacking energy: -103.993 Base-Backbone interact. energy: 0.333 local terms energy: -97.031884 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -23.600 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: 472 Temperature: 0.964286 Total energy: -331.580745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.580745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.694358 (E_RNA) where: Base-Base interactions energy: -233.083 where: short stacking energy: -92.666 Base-Backbone interact. energy: 0.081 local terms energy: -98.692268 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -24.463 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: 6 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -314.166059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.166059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.215575 (E_RNA) where: Base-Base interactions energy: -227.834 where: short stacking energy: -82.285 Base-Backbone interact. energy: -0.456 local terms energy: -85.925667 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -20.712 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: 2 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -292.217659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.217659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.259131 (E_RNA) where: Base-Base interactions energy: -214.442 where: short stacking energy: -75.239 Base-Backbone interact. energy: -0.179 local terms energy: -77.638203 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -15.863 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: 8 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -313.929616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.929616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.998047 (E_RNA) where: Base-Base interactions energy: -218.396 where: short stacking energy: -84.204 Base-Backbone interact. energy: 3.051 local terms energy: -98.653472 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -25.677 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: 1 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -280.435484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.435484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.707727 (E_RNA) where: Base-Base interactions energy: -204.448 where: short stacking energy: -73.058 Base-Backbone interact. energy: -2.061 local terms energy: -74.198798 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -16.291 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: 4 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -289.247885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.247885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.284111 (E_RNA) where: Base-Base interactions energy: -202.753 where: short stacking energy: -82.936 Base-Backbone interact. energy: -0.924 local terms energy: -85.606604 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -14.345 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: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -277.348194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.348194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.455138 (E_RNA) where: Base-Base interactions energy: -208.877 where: short stacking energy: -72.909 Base-Backbone interact. energy: 0.319 local terms energy: -68.896546 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -13.376 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: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -344.300595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.300595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.365232 (E_RNA) where: Base-Base interactions energy: -247.439 where: short stacking energy: -99.724 Base-Backbone interact. energy: 0.111 local terms energy: -97.037894 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -22.507 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: 473 Temperature: 0.964286 Total energy: -325.307278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.307278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.307278 (E_RNA) where: Base-Base interactions energy: -227.772 where: short stacking energy: -86.580 Base-Backbone interact. energy: -0.744 local terms energy: -96.791610 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -21.314 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: 6 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -314.892925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.892925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.892925 (E_RNA) where: Base-Base interactions energy: -228.095 where: short stacking energy: -85.412 Base-Backbone interact. energy: -0.186 local terms energy: -86.612339 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -325.342671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.342671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.353371 (E_RNA) where: Base-Base interactions energy: -234.996 where: short stacking energy: -97.205 Base-Backbone interact. energy: -0.578 local terms energy: -89.779725 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -24.298 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: 2 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -284.168501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.168501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.276181 (E_RNA) where: Base-Base interactions energy: -199.136 where: short stacking energy: -76.412 Base-Backbone interact. energy: -0.907 local terms energy: -84.233819 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -17.900 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: 473 Temperature: 1.221429 Total energy: -274.034897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.034897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.037044 (E_RNA) where: Base-Base interactions energy: -204.200 where: short stacking energy: -71.785 Base-Backbone interact. energy: -1.547 local terms energy: -68.290618 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -13.654 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: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -298.963612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.963612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.271929 (E_RNA) where: Base-Base interactions energy: -216.116 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.341 local terms energy: -82.814556 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -25.293 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: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -274.150165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.150165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.150657 (E_RNA) where: Base-Base interactions energy: -212.318 where: short stacking energy: -88.690 Base-Backbone interact. energy: 1.985 local terms energy: -63.817903 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -4.201 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -337.311989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.311989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.315925 (E_RNA) where: Base-Base interactions energy: -250.087 where: short stacking energy: -98.854 Base-Backbone interact. energy: -0.461 local terms energy: -86.767961 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -22.695 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: 3 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -316.896901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.896901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.962898 (E_RNA) where: Base-Base interactions energy: -228.239 where: short stacking energy: -91.236 Base-Backbone interact. energy: -0.539 local terms energy: -88.185070 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -21.798 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: 6 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -327.675612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.675612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.726701 (E_RNA) where: Base-Base interactions energy: -237.208 where: short stacking energy: -97.594 Base-Backbone interact. energy: -0.323 local terms energy: -90.195300 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -22.578 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: 8 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -309.057538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.057538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.728934 (E_RNA) where: Base-Base interactions energy: -220.722 where: short stacking energy: -80.589 Base-Backbone interact. energy: -2.252 local terms energy: -86.754204 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -23.692 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: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -289.750033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.750033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.772672 (E_RNA) where: Base-Base interactions energy: -211.416 where: short stacking energy: -74.595 Base-Backbone interact. energy: -0.684 local terms energy: -77.672853 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -14.796 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: 2 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -287.179174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.179174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.288071 (E_RNA) where: Base-Base interactions energy: -201.247 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.692 local terms energy: -85.348795 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -17.273 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: 1 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -287.266755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.266755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.325642 (E_RNA) where: Base-Base interactions energy: -209.841 where: short stacking energy: -77.359 Base-Backbone interact. energy: 0.294 local terms energy: -77.778673 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -17.211 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: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -265.713385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.713385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.803155 (E_RNA) where: Base-Base interactions energy: -201.589 where: short stacking energy: -70.156 Base-Backbone interact. energy: -0.677 local terms energy: -63.537168 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -8.446 flat angles C4'-P-C4' energy: -5.995 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -13.342 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -345.839062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.839062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.847458 (E_RNA) where: Base-Base interactions energy: -249.873 where: short stacking energy: -103.091 Base-Backbone interact. energy: 0.262 local terms energy: -96.236332 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -23.849 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: 6 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -334.114089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.114089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.154396 (E_RNA) where: Base-Base interactions energy: -244.751 where: short stacking energy: -92.736 Base-Backbone interact. energy: -0.042 local terms energy: -89.361216 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -21.230 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: 3 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -318.190426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.190426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.256464 (E_RNA) where: Base-Base interactions energy: -227.551 where: short stacking energy: -90.626 Base-Backbone interact. energy: 1.399 local terms energy: -92.104765 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -22.516 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: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -281.405272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.405272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.653290 (E_RNA) where: Base-Base interactions energy: -206.249 where: short stacking energy: -82.040 Base-Backbone interact. energy: -1.025 local terms energy: -74.379179 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -20.945 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: 8 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -316.116069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.116069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.208908 (E_RNA) where: Base-Base interactions energy: -225.255 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.818 local terms energy: -90.135857 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -25.689 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: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -300.307001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.307001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.464517 (E_RNA) where: Base-Base interactions energy: -218.114 where: short stacking energy: -79.167 Base-Backbone interact. energy: -0.210 local terms energy: -82.139908 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -20.886 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: 2 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -273.040700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.040700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.193645 (E_RNA) where: Base-Base interactions energy: -188.689 where: short stacking energy: -61.431 Base-Backbone interact. energy: -0.499 local terms energy: -84.005826 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -14.097 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -271.056100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.056100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.320935 (E_RNA) where: Base-Base interactions energy: -187.357 where: short stacking energy: -77.706 Base-Backbone interact. energy: -0.393 local terms energy: -83.571251 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -22.001 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -334.046264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.046264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.078682 (E_RNA) where: Base-Base interactions energy: -244.218 where: short stacking energy: -85.315 Base-Backbone interact. energy: -0.463 local terms energy: -89.397651 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -20.104 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: 476 Temperature: 0.964286 Total energy: -330.544670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.544670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.579993 (E_RNA) where: Base-Base interactions energy: -247.208 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.412 local terms energy: -82.960194 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -18.471 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: 3 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -321.273985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.273985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.731885 (E_RNA) where: Base-Base interactions energy: -227.151 where: short stacking energy: -92.193 Base-Backbone interact. energy: 0.031 local terms energy: -94.612194 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -23.285 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: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -287.943980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.943980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.981307 (E_RNA) where: Base-Base interactions energy: -209.448 where: short stacking energy: -71.387 Base-Backbone interact. energy: -0.548 local terms energy: -77.985699 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -15.516 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: 1 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -304.335521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.335521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.387998 (E_RNA) where: Base-Base interactions energy: -219.675 where: short stacking energy: -84.712 Base-Backbone interact. energy: -2.444 local terms energy: -82.268942 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -21.561 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: 8 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -281.870087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.870087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.905773 (E_RNA) where: Base-Base interactions energy: -191.301 where: short stacking energy: -77.742 Base-Backbone interact. energy: -1.378 local terms energy: -89.226641 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -21.387 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: 5 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -259.036423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.036423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.142284 (E_RNA) where: Base-Base interactions energy: -179.138 where: short stacking energy: -62.426 Base-Backbone interact. energy: -1.150 local terms energy: -78.854520 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -13.872 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: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -263.563949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.563949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.636309 (E_RNA) where: Base-Base interactions energy: -195.135 where: short stacking energy: -65.302 Base-Backbone interact. energy: 0.864 local terms energy: -69.366148 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -16.587 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -331.711197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.711197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.816194 (E_RNA) where: Base-Base interactions energy: -238.073 where: short stacking energy: -85.974 Base-Backbone interact. energy: -0.426 local terms energy: -93.317798 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -21.705 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: 477 Temperature: 0.964286 Total energy: -323.538016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.538016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.645016 (E_RNA) where: Base-Base interactions energy: -234.587 where: short stacking energy: -98.552 Base-Backbone interact. energy: -0.211 local terms energy: -88.847133 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -25.043 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: 3 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -320.576281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.576281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.707658 (E_RNA) where: Base-Base interactions energy: -220.769 where: short stacking energy: -86.607 Base-Backbone interact. energy: -0.149 local terms energy: -99.789615 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -23.337 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: 1 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -287.636516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.636516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.636516 (E_RNA) where: Base-Base interactions energy: -203.531 where: short stacking energy: -76.805 Base-Backbone interact. energy: 0.371 local terms energy: -84.476725 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -308.315087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.315087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.524386 (E_RNA) where: Base-Base interactions energy: -224.635 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.524 local terms energy: -83.365719 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -22.900 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: 8 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -296.589813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.589813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.678659 (E_RNA) where: Base-Base interactions energy: -201.402 where: short stacking energy: -78.194 Base-Backbone interact. energy: -0.688 local terms energy: -94.588364 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -23.450 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -260.209907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.209907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.328472 (E_RNA) where: Base-Base interactions energy: -195.552 where: short stacking energy: -72.749 Base-Backbone interact. energy: -0.960 local terms energy: -63.816139 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -13.997 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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -270.299192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.299192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.456352 (E_RNA) where: Base-Base interactions energy: -197.202 where: short stacking energy: -71.898 Base-Backbone interact. energy: -0.541 local terms energy: -72.712886 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -19.467 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: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -336.768090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.768090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.915687 (E_RNA) where: Base-Base interactions energy: -244.227 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.942 local terms energy: -91.746813 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -23.698 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: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -329.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.246651 (E_RNA) where: Base-Base interactions energy: -238.566 where: short stacking energy: -95.448 Base-Backbone interact. energy: -0.122 local terms energy: -90.558748 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -23.324 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: 3 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -320.545262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.545262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.608741 (E_RNA) where: Base-Base interactions energy: -224.873 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.317 local terms energy: -95.418252 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -27.035 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: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -300.689620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.689620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.858581 (E_RNA) where: Base-Base interactions energy: -218.830 where: short stacking energy: -78.436 Base-Backbone interact. energy: -0.569 local terms energy: -81.459027 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -18.341 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: 8 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -310.493580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.493580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.586507 (E_RNA) where: Base-Base interactions energy: -221.146 where: short stacking energy: -92.790 Base-Backbone interact. energy: -0.523 local terms energy: -88.917078 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -25.609 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: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -284.370116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.370116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.488170 (E_RNA) where: Base-Base interactions energy: -201.786 where: short stacking energy: -71.535 Base-Backbone interact. energy: -0.395 local terms energy: -82.306980 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -20.954 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: 2 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -271.539872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.539872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.773401 (E_RNA) where: Base-Base interactions energy: -207.964 where: short stacking energy: -73.335 Base-Backbone interact. energy: 0.051 local terms energy: -63.860453 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -14.214 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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -274.010663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.010663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.182498 (E_RNA) where: Base-Base interactions energy: -192.591 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.684 local terms energy: -80.907791 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -15.036 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -340.869827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.869827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.021273 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -98.362 Base-Backbone interact. energy: 5.098 local terms energy: -96.058119 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -23.185 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: 479 Temperature: 0.964286 Total energy: -316.470650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.470650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.609584 (E_RNA) where: Base-Base interactions energy: -228.234 where: short stacking energy: -88.036 Base-Backbone interact. energy: -1.213 local terms energy: -87.162657 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -20.192 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: 6 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -325.969584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.969584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.013837 (E_RNA) where: Base-Base interactions energy: -234.254 where: short stacking energy: -98.759 Base-Backbone interact. energy: -0.163 local terms energy: -91.597027 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -21.261 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: 1 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -307.939419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.939419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.230392 (E_RNA) where: Base-Base interactions energy: -227.693 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.461 local terms energy: -80.076705 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -19.550 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: 8 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -306.267785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.267785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.407778 (E_RNA) where: Base-Base interactions energy: -224.930 where: short stacking energy: -94.100 Base-Backbone interact. energy: -0.379 local terms energy: -81.098862 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -23.965 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: 479 Temperature: 1.221429 Total energy: -305.540374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.540374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.566979 (E_RNA) where: Base-Base interactions energy: -219.334 where: short stacking energy: -83.578 Base-Backbone interact. energy: -0.355 local terms energy: -85.877980 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -19.951 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: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -288.149704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.149704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.348206 (E_RNA) where: Base-Base interactions energy: -207.287 where: short stacking energy: -75.971 Base-Backbone interact. energy: 0.128 local terms energy: -81.188867 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -16.351 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: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -283.083063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.083063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.134838 (E_RNA) where: Base-Base interactions energy: -205.765 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.318 local terms energy: -77.052628 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -14.436 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: 480 Temperature: 0.900000 Total energy: -338.208479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.208479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.254095 (E_RNA) where: Base-Base interactions energy: -238.440 where: short stacking energy: -89.834 Base-Backbone interact. energy: -0.812 local terms energy: -99.001441 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -21.757 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: 480 Temperature: 0.964286 Total energy: -329.264660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.264660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.272731 (E_RNA) where: Base-Base interactions energy: -230.741 where: short stacking energy: -90.253 Base-Backbone interact. energy: -0.527 local terms energy: -98.004561 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -26.496 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: 6 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -315.722802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.722802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.984985 (E_RNA) where: Base-Base interactions energy: -219.527 where: short stacking energy: -90.840 Base-Backbone interact. energy: -0.272 local terms energy: -96.186188 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -20.326 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: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -305.326320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.326320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.622566 (E_RNA) where: Base-Base interactions energy: -219.353 where: short stacking energy: -90.765 Base-Backbone interact. energy: -0.868 local terms energy: -85.402029 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -20.445 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: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -295.350008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.350008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.402375 (E_RNA) where: Base-Base interactions energy: -197.317 where: short stacking energy: -74.423 Base-Backbone interact. energy: -0.250 local terms energy: -97.835482 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -19.763 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: 8 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -280.121279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.121279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.236801 (E_RNA) where: Base-Base interactions energy: -206.134 where: short stacking energy: -79.388 Base-Backbone interact. energy: 0.009 local terms energy: -74.111556 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -20.939 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: 480 Temperature: 1.285714 Total energy: -293.087177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.087177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.104771 (E_RNA) where: Base-Base interactions energy: -220.054 where: short stacking energy: -84.237 Base-Backbone interact. energy: -0.440 local terms energy: -72.610577 where: bonds (distance) C4'-P energy: -3.191 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -20.011 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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -266.209422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.209422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.410724 (E_RNA) where: Base-Base interactions energy: -191.211 where: short stacking energy: -70.286 Base-Backbone interact. energy: -0.350 local terms energy: -74.849859 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -16.182 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: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -340.924745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.924745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.971341 (E_RNA) where: Base-Base interactions energy: -246.899 where: short stacking energy: -92.792 Base-Backbone interact. energy: -0.878 local terms energy: -93.194750 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -21.461 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: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -315.884660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.884660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.061866 (E_RNA) where: Base-Base interactions energy: -229.343 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.378 local terms energy: -86.340828 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -17.828 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: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -322.887603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.887603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.113317 (E_RNA) where: Base-Base interactions energy: -230.462 where: short stacking energy: -91.637 Base-Backbone interact. energy: -0.525 local terms energy: -92.126596 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -23.871 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: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -288.347421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.347421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.556747 (E_RNA) where: Base-Base interactions energy: -205.301 where: short stacking energy: -77.085 Base-Backbone interact. energy: 0.521 local terms energy: -83.777015 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -16.885 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: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -305.321281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.321281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.321281 (E_RNA) where: Base-Base interactions energy: -212.461 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.278 local terms energy: -92.582240 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -281.179558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.179558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.446714 (E_RNA) where: Base-Base interactions energy: -203.815 where: short stacking energy: -79.628 Base-Backbone interact. energy: -0.567 local terms energy: -77.065035 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -10.126 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -25.442 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: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -282.953348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.953348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.153360 (E_RNA) where: Base-Base interactions energy: -203.850 where: short stacking energy: -80.184 Base-Backbone interact. energy: -0.602 local terms energy: -78.701163 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -18.586 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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -282.360735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.360735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.455721 (E_RNA) where: Base-Base interactions energy: -205.503 where: short stacking energy: -76.689 Base-Backbone interact. energy: -0.599 local terms energy: -76.353251 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -9.251 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -20.170 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: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -328.951493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.951493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.204810 (E_RNA) where: Base-Base interactions energy: -238.422 where: short stacking energy: -94.251 Base-Backbone interact. energy: -0.185 local terms energy: -90.597970 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -19.400 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: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -336.769038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.769038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.872687 (E_RNA) where: Base-Base interactions energy: -247.093 where: short stacking energy: -93.560 Base-Backbone interact. energy: -0.652 local terms energy: -89.127758 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -22.493 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: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -328.055444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.055444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.200156 (E_RNA) where: Base-Base interactions energy: -227.068 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.947 local terms energy: -100.185034 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -26.757 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: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -291.772626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.772626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.007663 (E_RNA) where: Base-Base interactions energy: -206.863 where: short stacking energy: -73.165 Base-Backbone interact. energy: -0.314 local terms energy: -84.830311 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -23.145 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: 482 Temperature: 1.157143 Total energy: -308.300584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.300584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.352618 (E_RNA) where: Base-Base interactions energy: -216.326 where: short stacking energy: -88.105 Base-Backbone interact. energy: -0.638 local terms energy: -91.388692 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -22.994 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: 1 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -294.475005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.475005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.986845 (E_RNA) where: Base-Base interactions energy: -218.092 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.065 local terms energy: -76.829963 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -10.090 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -22.672 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: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -276.572051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.572051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.627368 (E_RNA) where: Base-Base interactions energy: -203.523 where: short stacking energy: -72.214 Base-Backbone interact. energy: -0.329 local terms energy: -72.774931 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -18.422 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: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -274.601444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.601444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.731097 (E_RNA) where: Base-Base interactions energy: -191.165 where: short stacking energy: -70.114 Base-Backbone interact. energy: -0.937 local terms energy: -82.629101 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -17.622 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: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -342.369326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.369326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.543665 (E_RNA) where: Base-Base interactions energy: -240.149 where: short stacking energy: -99.710 Base-Backbone interact. energy: -0.744 local terms energy: -101.649888 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -24.147 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: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -341.842778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.842778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.006350 (E_RNA) where: Base-Base interactions energy: -245.233 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.691 local terms energy: -96.082289 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -26.047 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: 483 Temperature: 1.028571 Total energy: -320.768740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.768740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.857888 (E_RNA) where: Base-Base interactions energy: -228.718 where: short stacking energy: -89.671 Base-Backbone interact. energy: 0.376 local terms energy: -92.515534 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -18.442 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: 483 Temperature: 1.092857 Total energy: -303.684805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.684805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.691090 (E_RNA) where: Base-Base interactions energy: -225.578 where: short stacking energy: -89.444 Base-Backbone interact. energy: -0.392 local terms energy: -77.721622 where: bonds (distance) C4'-P energy: -5.370 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -23.371 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: 2 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -281.940047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.940047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.391997 (E_RNA) where: Base-Base interactions energy: -203.931 where: short stacking energy: -78.116 Base-Backbone interact. energy: -0.559 local terms energy: -77.901691 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -9.823 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -296.852464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.852464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.132399 (E_RNA) where: Base-Base interactions energy: -216.686 where: short stacking energy: -90.530 Base-Backbone interact. energy: 2.398 local terms energy: -82.844483 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -22.717 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -269.666525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.666525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.874636 (E_RNA) where: Base-Base interactions energy: -180.879 where: short stacking energy: -72.627 Base-Backbone interact. energy: -0.406 local terms energy: -88.589299 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -19.110 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: 483 Temperature: 1.350000 Total energy: -290.156869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.156869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.289114 (E_RNA) where: Base-Base interactions energy: -215.958 where: short stacking energy: -84.083 Base-Backbone interact. energy: -0.372 local terms energy: -73.958759 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -21.313 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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -335.530294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.530294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.687498 (E_RNA) where: Base-Base interactions energy: -242.408 where: short stacking energy: -102.729 Base-Backbone interact. energy: -0.824 local terms energy: -92.455887 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -23.882 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: 484 Temperature: 0.964286 Total energy: -328.452705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.452705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.646456 (E_RNA) where: Base-Base interactions energy: -234.022 where: short stacking energy: -88.946 Base-Backbone interact. energy: 0.096 local terms energy: -94.720681 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -19.748 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: 8 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -319.553345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.553345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.615599 (E_RNA) where: Base-Base interactions energy: -235.134 where: short stacking energy: -91.331 Base-Backbone interact. energy: -0.893 local terms energy: -83.589061 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -9.879 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -24.523 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: 484 Temperature: 1.092857 Total energy: -314.551591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.551591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.781292 (E_RNA) where: Base-Base interactions energy: -220.510 where: short stacking energy: -80.003 Base-Backbone interact. energy: 2.901 local terms energy: -97.172144 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -22.509 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: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -290.720824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.720824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.804195 (E_RNA) where: Base-Base interactions energy: -201.791 where: short stacking energy: -81.847 Base-Backbone interact. energy: -0.958 local terms energy: -88.054988 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -23.012 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: 484 Temperature: 1.221429 Total energy: -277.101705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.101705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.233375 (E_RNA) where: Base-Base interactions energy: -207.243 where: short stacking energy: -85.998 Base-Backbone interact. energy: 1.701 local terms energy: -71.691979 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -19.854 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: 5 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -294.073890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.073890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.145084 (E_RNA) where: Base-Base interactions energy: -205.281 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.797 local terms energy: -88.066661 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -22.024 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: 484 Temperature: 1.350000 Total energy: -272.625070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.625070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.919042 (E_RNA) where: Base-Base interactions energy: -190.796 where: short stacking energy: -73.484 Base-Backbone interact. energy: -0.267 local terms energy: -81.855703 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -14.955 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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -337.949277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.949277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.977960 (E_RNA) where: Base-Base interactions energy: -249.398 where: short stacking energy: -97.604 Base-Backbone interact. energy: -0.352 local terms energy: -88.228655 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -23.828 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: 8 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -331.126287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.126287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.147011 (E_RNA) where: Base-Base interactions energy: -231.296 where: short stacking energy: -89.198 Base-Backbone interact. energy: -0.433 local terms energy: -99.417426 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -20.873 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: 3 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -323.809807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.809807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.939565 (E_RNA) where: Base-Base interactions energy: -235.828 where: short stacking energy: -97.145 Base-Backbone interact. energy: -0.230 local terms energy: -87.880852 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -22.015 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: 1 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -301.029058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.029058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.256451 (E_RNA) where: Base-Base interactions energy: -210.709 where: short stacking energy: -83.291 Base-Backbone interact. energy: 0.106 local terms energy: -90.653048 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -19.571 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: 485 Temperature: 1.157143 Total energy: -317.077864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.077864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.204340 (E_RNA) where: Base-Base interactions energy: -227.057 where: short stacking energy: -83.075 Base-Backbone interact. energy: -0.273 local terms energy: -89.874481 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -20.789 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: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -297.323630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.323630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.353422 (E_RNA) where: Base-Base interactions energy: -217.158 where: short stacking energy: -85.368 Base-Backbone interact. energy: -0.514 local terms energy: -79.682209 where: bonds (distance) C4'-P energy: -9.563 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -22.032 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: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -286.404350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.404350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.472148 (E_RNA) where: Base-Base interactions energy: -211.251 where: short stacking energy: -78.370 Base-Backbone interact. energy: -0.376 local terms energy: -74.844403 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -17.360 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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -294.640787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.640787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.805370 (E_RNA) where: Base-Base interactions energy: -206.544 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.054 local terms energy: -88.207169 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -19.058 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: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -336.541385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.541385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.581519 (E_RNA) where: Base-Base interactions energy: -233.708 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.681 local terms energy: -102.191682 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -22.600 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: 8 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -320.677254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.677254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.793710 (E_RNA) where: Base-Base interactions energy: -222.906 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.423 local terms energy: -97.464783 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -21.061 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: 486 Temperature: 1.028571 Total energy: -323.832537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.832537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.924799 (E_RNA) where: Base-Base interactions energy: -232.014 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.500 local terms energy: -91.411016 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -22.606 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -295.560094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.560094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.622660 (E_RNA) where: Base-Base interactions energy: -213.295 where: short stacking energy: -78.975 Base-Backbone interact. energy: 0.438 local terms energy: -82.766200 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -20.313 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: 7 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -312.956602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.956602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.012419 (E_RNA) where: Base-Base interactions energy: -224.907 where: short stacking energy: -83.974 Base-Backbone interact. energy: 1.117 local terms energy: -89.222344 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -21.645 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: 5 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -298.095194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.095194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.267844 (E_RNA) where: Base-Base interactions energy: -217.952 where: short stacking energy: -87.789 Base-Backbone interact. energy: -0.416 local terms energy: -79.900110 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -20.958 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: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -286.290252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.290252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.570591 (E_RNA) where: Base-Base interactions energy: -212.403 where: short stacking energy: -73.193 Base-Backbone interact. energy: 0.133 local terms energy: -74.300136 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -18.937 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: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -265.904981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.904981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.126703 (E_RNA) where: Base-Base interactions energy: -198.531 where: short stacking energy: -81.400 Base-Backbone interact. energy: -0.911 local terms energy: -66.684180 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -14.823 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: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -326.778767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.778767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.875283 (E_RNA) where: Base-Base interactions energy: -234.194 where: short stacking energy: -88.738 Base-Backbone interact. energy: -1.530 local terms energy: -91.151340 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -21.542 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: 3 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -321.980256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.980256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.117389 (E_RNA) where: Base-Base interactions energy: -221.094 where: short stacking energy: -85.575 Base-Backbone interact. energy: -0.580 local terms energy: -100.443117 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -22.302 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: 8 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -325.192372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.192372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.275035 (E_RNA) where: Base-Base interactions energy: -239.013 where: short stacking energy: -92.699 Base-Backbone interact. energy: -0.424 local terms energy: -85.838075 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -22.077 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: 7 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -319.186679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.186679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.220865 (E_RNA) where: Base-Base interactions energy: -230.443 where: short stacking energy: -94.710 Base-Backbone interact. energy: 3.160 local terms energy: -91.938126 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -23.064 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: 1 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -276.150349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.150349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.150349 (E_RNA) where: Base-Base interactions energy: -201.345 where: short stacking energy: -75.337 Base-Backbone interact. energy: -0.654 local terms energy: -74.150900 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -280.439439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.439439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.996728 (E_RNA) where: Base-Base interactions energy: -199.623 where: short stacking energy: -76.820 Base-Backbone interact. energy: -0.678 local terms energy: -80.696296 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.557 (S_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: 487 Temperature: 1.285714 Total energy: -268.674052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.674052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.786217 (E_RNA) where: Base-Base interactions energy: -194.104 where: short stacking energy: -76.280 Base-Backbone interact. energy: 0.080 local terms energy: -74.762611 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -19.659 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: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -256.255792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.255792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.646141 (E_RNA) where: Base-Base interactions energy: -185.994 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.274 local terms energy: -70.378180 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -14.962 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -323.243257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.243257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.299130 (E_RNA) where: Base-Base interactions energy: -228.684 where: short stacking energy: -95.794 Base-Backbone interact. energy: -0.755 local terms energy: -93.859637 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -21.582 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: 3 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -321.070832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.070832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.111228 (E_RNA) where: Base-Base interactions energy: -230.100 where: short stacking energy: -93.728 Base-Backbone interact. energy: 1.898 local terms energy: -92.909007 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -24.162 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: 7 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -322.556079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.556079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.622506 (E_RNA) where: Base-Base interactions energy: -240.520 where: short stacking energy: -91.654 Base-Backbone interact. energy: 0.309 local terms energy: -82.411739 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -21.431 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: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -305.862553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.862553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.884964 (E_RNA) where: Base-Base interactions energy: -225.879 where: short stacking energy: -87.078 Base-Backbone interact. energy: -0.539 local terms energy: -79.466825 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -22.736 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: 5 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -295.929533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.929533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.255907 (E_RNA) where: Base-Base interactions energy: -205.055 where: short stacking energy: -79.681 Base-Backbone interact. energy: -0.528 local terms energy: -90.672513 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -20.079 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: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -277.368316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.368316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.457322 (E_RNA) where: Base-Base interactions energy: -203.034 where: short stacking energy: -72.367 Base-Backbone interact. energy: 1.789 local terms energy: -76.212658 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -16.087 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: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -278.667218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.667218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.935662 (E_RNA) where: Base-Base interactions energy: -196.062 where: short stacking energy: -72.972 Base-Backbone interact. energy: -0.713 local terms energy: -82.160975 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -18.797 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: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -265.555743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.555743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.617529 (E_RNA) where: Base-Base interactions energy: -197.427 where: short stacking energy: -78.548 Base-Backbone interact. energy: -0.392 local terms energy: -67.798082 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -16.412 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -332.163214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.163214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.224912 (E_RNA) where: Base-Base interactions energy: -232.526 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.193 local terms energy: -99.505973 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -24.483 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: 489 Temperature: 0.964286 Total energy: -334.129129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.129129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.201668 (E_RNA) where: Base-Base interactions energy: -237.306 where: short stacking energy: -98.600 Base-Backbone interact. energy: -0.512 local terms energy: -96.384219 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -25.131 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: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -324.957387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.957387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.970156 (E_RNA) where: Base-Base interactions energy: -236.844 where: short stacking energy: -91.866 Base-Backbone interact. energy: -1.006 local terms energy: -87.120255 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -20.708 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: 489 Temperature: 1.092857 Total energy: -298.831794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.831794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.211715 (E_RNA) where: Base-Base interactions energy: -210.775 where: short stacking energy: -81.762 Base-Backbone interact. energy: -1.604 local terms energy: -86.833426 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -19.153 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: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -308.712339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.712339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.712339 (E_RNA) where: Base-Base interactions energy: -222.047 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.479 local terms energy: -86.186214 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -291.595003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.595003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.826233 (E_RNA) where: Base-Base interactions energy: -213.062 where: short stacking energy: -78.003 Base-Backbone interact. energy: -0.509 local terms energy: -78.255159 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -19.332 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: 4 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -271.754279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.754279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.920842 (E_RNA) where: Base-Base interactions energy: -204.195 where: short stacking energy: -81.684 Base-Backbone interact. energy: 0.003 local terms energy: -67.728903 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -14.650 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: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -252.713295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.713295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.029512 (E_RNA) where: Base-Base interactions energy: -187.348 where: short stacking energy: -68.267 Base-Backbone interact. energy: 0.015 local terms energy: -65.696345 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -13.242 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -336.224839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.224839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.335195 (E_RNA) where: Base-Base interactions energy: -233.270 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.550 local terms energy: -102.515697 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -25.753 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: 3 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -326.579156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.579156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.611625 (E_RNA) where: Base-Base interactions energy: -231.062 where: short stacking energy: -93.929 Base-Backbone interact. energy: -0.467 local terms energy: -95.083047 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -25.298 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: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -329.822032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.822032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.051078 (E_RNA) where: Base-Base interactions energy: -233.574 where: short stacking energy: -97.098 Base-Backbone interact. energy: -0.544 local terms energy: -95.933669 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -21.551 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: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -321.958577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.958577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.185534 (E_RNA) where: Base-Base interactions energy: -231.001 where: short stacking energy: -86.274 Base-Backbone interact. energy: -0.408 local terms energy: -90.776806 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -20.130 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: 8 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -292.514877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.514877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.096713 (E_RNA) where: Base-Base interactions energy: -207.807 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.494 local terms energy: -84.795647 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -281.606730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.606730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.706458 (E_RNA) where: Base-Base interactions energy: -207.617 where: short stacking energy: -79.610 Base-Backbone interact. energy: -0.649 local terms energy: -73.440116 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -17.238 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: 4 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -285.892751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.892751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.348112 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -85.515 Base-Backbone interact. energy: -0.710 local terms energy: -90.686308 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -25.291 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: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -260.251811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.251811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.748943 (E_RNA) where: Base-Base interactions energy: -189.556 where: short stacking energy: -66.649 Base-Backbone interact. energy: 0.206 local terms energy: -71.399280 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -14.653 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: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -334.381982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.381982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.406437 (E_RNA) where: Base-Base interactions energy: -236.452 where: short stacking energy: -96.850 Base-Backbone interact. energy: -0.426 local terms energy: -97.528900 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -22.527 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: 491 Temperature: 0.964286 Total energy: -347.741959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.741959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.792267 (E_RNA) where: Base-Base interactions energy: -238.021 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.977 local terms energy: -108.793892 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -27.301 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: 3 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -318.911997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.911997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.066829 (E_RNA) where: Base-Base interactions energy: -220.705 where: short stacking energy: -82.949 Base-Backbone interact. energy: -0.381 local terms energy: -97.980795 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -21.511 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: 8 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -307.838128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.838128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.984105 (E_RNA) where: Base-Base interactions energy: -215.595 where: short stacking energy: -78.920 Base-Backbone interact. energy: -1.330 local terms energy: -91.058958 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -20.512 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: 7 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -306.468186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.468186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.879664 (E_RNA) where: Base-Base interactions energy: -220.285 where: short stacking energy: -88.661 Base-Backbone interact. energy: -0.536 local terms energy: -86.059308 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -22.816 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: 4 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -276.628297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.628297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.954195 (E_RNA) where: Base-Base interactions energy: -204.968 where: short stacking energy: -80.185 Base-Backbone interact. energy: 1.426 local terms energy: -73.411614 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -16.851 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: 1 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -274.027695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.027695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.265365 (E_RNA) where: Base-Base interactions energy: -207.080 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.530 local terms energy: -66.655967 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -4.322 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -19.600 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: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -266.189869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.189869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.356726 (E_RNA) where: Base-Base interactions energy: -187.661 where: short stacking energy: -70.299 Base-Backbone interact. energy: -0.387 local terms energy: -78.308236 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -15.124 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -336.514987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.514987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.684321 (E_RNA) where: Base-Base interactions energy: -243.069 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.113 local terms energy: -93.502632 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -24.354 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: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -325.701111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.701111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.923372 (E_RNA) where: Base-Base interactions energy: -226.302 where: short stacking energy: -88.637 Base-Backbone interact. energy: -0.260 local terms energy: -99.361370 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -24.999 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: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -317.801790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.801790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.988094 (E_RNA) where: Base-Base interactions energy: -226.350 where: short stacking energy: -83.529 Base-Backbone interact. energy: -0.890 local terms energy: -90.748103 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -21.477 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: 3 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -307.236578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.236578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.793102 (E_RNA) where: Base-Base interactions energy: -223.576 where: short stacking energy: -90.540 Base-Backbone interact. energy: -0.470 local terms energy: -83.747240 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -290.344225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.344225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.407431 (E_RNA) where: Base-Base interactions energy: -208.380 where: short stacking energy: -83.522 Base-Backbone interact. energy: -0.333 local terms energy: -81.693830 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -20.146 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: 492 Temperature: 1.221429 Total energy: -287.273668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.273668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.383840 (E_RNA) where: Base-Base interactions energy: -207.672 where: short stacking energy: -90.243 Base-Backbone interact. energy: 0.872 local terms energy: -80.583722 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -20.360 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: 2 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -263.890322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.890322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.238238 (E_RNA) where: Base-Base interactions energy: -188.145 where: short stacking energy: -75.263 Base-Backbone interact. energy: -1.049 local terms energy: -75.044224 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -17.158 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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -280.206468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.206468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.305848 (E_RNA) where: Base-Base interactions energy: -201.468 where: short stacking energy: -77.547 Base-Backbone interact. energy: -0.444 local terms energy: -78.393930 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -20.798 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: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -344.833545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.833545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.032917 (E_RNA) where: Base-Base interactions energy: -247.415 where: short stacking energy: -100.857 Base-Backbone interact. energy: 0.022 local terms energy: -97.639767 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -24.016 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: 6 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -318.055020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.055020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.104558 (E_RNA) where: Base-Base interactions energy: -228.844 where: short stacking energy: -89.300 Base-Backbone interact. energy: -0.146 local terms energy: -89.114915 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -21.433 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: 8 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -311.751566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.751566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.941425 (E_RNA) where: Base-Base interactions energy: -231.017 where: short stacking energy: -98.290 Base-Backbone interact. energy: 0.790 local terms energy: -81.714056 where: bonds (distance) C4'-P energy: -9.989 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -22.087 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: 3 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -312.976898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.976898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.073900 (E_RNA) where: Base-Base interactions energy: -226.403 where: short stacking energy: -80.553 Base-Backbone interact. energy: -0.301 local terms energy: -86.369994 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -21.063 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: 4 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -284.620786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.620786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.747773 (E_RNA) where: Base-Base interactions energy: -200.852 where: short stacking energy: -74.832 Base-Backbone interact. energy: -0.233 local terms energy: -83.662471 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -17.398 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: 7 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -291.062330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.062330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.171727 (E_RNA) where: Base-Base interactions energy: -216.138 where: short stacking energy: -79.473 Base-Backbone interact. energy: -0.494 local terms energy: -74.539543 where: bonds (distance) C4'-P energy: -9.837 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -16.822 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: 493 Temperature: 1.285714 Total energy: -281.000470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.000470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.255344 (E_RNA) where: Base-Base interactions energy: -200.427 where: short stacking energy: -73.904 Base-Backbone interact. energy: 1.312 local terms energy: -82.140279 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -17.387 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -270.660892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.660892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.772488 (E_RNA) where: Base-Base interactions energy: -188.050 where: short stacking energy: -74.287 Base-Backbone interact. energy: -0.069 local terms energy: -82.653298 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -22.629 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: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -329.542362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.542362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.644767 (E_RNA) where: Base-Base interactions energy: -234.227 where: short stacking energy: -101.196 Base-Backbone interact. energy: -0.088 local terms energy: -95.329236 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -25.391 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: 5 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -327.222529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.222529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.534537 (E_RNA) where: Base-Base interactions energy: -234.235 where: short stacking energy: -94.373 Base-Backbone interact. energy: -0.496 local terms energy: -92.803358 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -21.632 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: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -311.358286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.358286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.487899 (E_RNA) where: Base-Base interactions energy: -226.304 where: short stacking energy: -87.364 Base-Backbone interact. energy: -0.384 local terms energy: -84.800537 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -24.923 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: 3 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -311.015225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.015225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.251535 (E_RNA) where: Base-Base interactions energy: -218.412 where: short stacking energy: -83.111 Base-Backbone interact. energy: -0.475 local terms energy: -92.364793 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -20.162 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: 7 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -301.442230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.442230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.500941 (E_RNA) where: Base-Base interactions energy: -214.527 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.451 local terms energy: -86.523430 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -24.444 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: 494 Temperature: 1.221429 Total energy: -281.638549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.638549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.786011 (E_RNA) where: Base-Base interactions energy: -203.556 where: short stacking energy: -74.613 Base-Backbone interact. energy: -0.640 local terms energy: -77.589986 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -17.130 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: 2 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -281.589461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.589461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.589461 (E_RNA) where: Base-Base interactions energy: -202.582 where: short stacking energy: -76.827 Base-Backbone interact. energy: -1.047 local terms energy: -77.961116 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -274.640475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.640475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.671846 (E_RNA) where: Base-Base interactions energy: -200.241 where: short stacking energy: -68.637 Base-Backbone interact. energy: -0.295 local terms energy: -74.135935 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -15.156 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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -342.414265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.414265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.448857 (E_RNA) where: Base-Base interactions energy: -242.542 where: short stacking energy: -89.777 Base-Backbone interact. energy: -0.364 local terms energy: -99.543479 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -24.645 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: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -318.984456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.984456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.270271 (E_RNA) where: Base-Base interactions energy: -231.733 where: short stacking energy: -91.277 Base-Backbone interact. energy: -0.661 local terms energy: -86.876455 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -21.955 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: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -318.821653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.821653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.895867 (E_RNA) where: Base-Base interactions energy: -229.922 where: short stacking energy: -85.591 Base-Backbone interact. energy: -0.497 local terms energy: -88.476520 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -26.077 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: 7 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -328.744636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.744636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.876217 (E_RNA) where: Base-Base interactions energy: -233.008 where: short stacking energy: -98.966 Base-Backbone interact. energy: 0.157 local terms energy: -96.024865 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -25.712 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: 3 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -295.356865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.356865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.522562 (E_RNA) where: Base-Base interactions energy: -207.194 where: short stacking energy: -82.078 Base-Backbone interact. energy: 0.107 local terms energy: -88.435435 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -18.257 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: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -287.540428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.540428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.672811 (E_RNA) where: Base-Base interactions energy: -201.400 where: short stacking energy: -75.649 Base-Backbone interact. energy: -1.232 local terms energy: -85.040178 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -19.644 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: 4 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -291.532932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.532932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.702341 (E_RNA) where: Base-Base interactions energy: -207.909 where: short stacking energy: -79.574 Base-Backbone interact. energy: -0.584 local terms energy: -83.209518 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -19.208 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: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -269.986113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.986113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.057171 (E_RNA) where: Base-Base interactions energy: -199.360 where: short stacking energy: -71.309 Base-Backbone interact. energy: -0.227 local terms energy: -70.470309 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -18.929 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: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -328.175245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.175245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.378222 (E_RNA) where: Base-Base interactions energy: -234.101 where: short stacking energy: -98.946 Base-Backbone interact. energy: -0.376 local terms energy: -93.900877 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -23.664 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: 8 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -318.270713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.270713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.340996 (E_RNA) where: Base-Base interactions energy: -234.347 where: short stacking energy: -94.124 Base-Backbone interact. energy: -1.189 local terms energy: -82.805531 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -23.536 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: 7 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -318.682358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.682358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.802253 (E_RNA) where: Base-Base interactions energy: -229.197 where: short stacking energy: -85.683 Base-Backbone interact. energy: -0.585 local terms energy: -89.020763 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -20.127 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: 5 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -315.043331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.043331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.048013 (E_RNA) where: Base-Base interactions energy: -219.212 where: short stacking energy: -81.471 Base-Backbone interact. energy: -0.886 local terms energy: -94.949935 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -21.992 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: 2 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -300.859331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.859331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.943839 (E_RNA) where: Base-Base interactions energy: -211.350 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.642 local terms energy: -88.952116 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -25.851 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: 3 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -285.659151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.659151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.841809 (E_RNA) where: Base-Base interactions energy: -212.907 where: short stacking energy: -84.503 Base-Backbone interact. energy: -0.505 local terms energy: -72.429535 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -9.648 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -21.895 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: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -267.667922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.667922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.292601 (E_RNA) where: Base-Base interactions energy: -191.773 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.875 local terms energy: -75.644319 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -16.787 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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -290.996067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.996067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.147267 (E_RNA) where: Base-Base interactions energy: -201.434 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.657 local terms energy: -89.055765 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -20.037 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: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -334.751995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.751995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.976650 (E_RNA) where: Base-Base interactions energy: -238.165 where: short stacking energy: -96.486 Base-Backbone interact. energy: 0.553 local terms energy: -97.364520 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -26.388 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -323.072101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.072101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.159137 (E_RNA) where: Base-Base interactions energy: -240.155 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.543 local terms energy: -82.461971 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -19.910 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: 497 Temperature: 1.028571 Total energy: -315.170123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.170123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.268450 (E_RNA) where: Base-Base interactions energy: -228.002 where: short stacking energy: -90.067 Base-Backbone interact. energy: -0.454 local terms energy: -86.812183 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -21.858 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: 5 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -315.582943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.582943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.820934 (E_RNA) where: Base-Base interactions energy: -223.400 where: short stacking energy: -86.619 Base-Backbone interact. energy: -0.342 local terms energy: -92.079414 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -24.250 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: 497 Temperature: 1.157143 Total energy: -298.296565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.296565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.364069 (E_RNA) where: Base-Base interactions energy: -210.304 where: short stacking energy: -81.459 Base-Backbone interact. energy: -1.406 local terms energy: -86.654838 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -25.788 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: 3 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -293.152517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.152517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.171164 (E_RNA) where: Base-Base interactions energy: -206.435 where: short stacking energy: -81.694 Base-Backbone interact. energy: -0.029 local terms energy: -86.707926 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -19.740 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: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -259.496299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.496299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.726979 (E_RNA) where: Base-Base interactions energy: -181.321 where: short stacking energy: -71.728 Base-Backbone interact. energy: -0.432 local terms energy: -81.974616 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 4.231 (S_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: 497 Temperature: 1.350000 Total energy: -261.097935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.097935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.382192 (E_RNA) where: Base-Base interactions energy: -186.612 where: short stacking energy: -72.567 Base-Backbone interact. energy: -0.199 local terms energy: -75.571014 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -8.610 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 1.284 (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: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -315.651482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.651482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.696047 (E_RNA) where: Base-Base interactions energy: -228.167 where: short stacking energy: -84.131 Base-Backbone interact. energy: -0.946 local terms energy: -86.582423 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -18.531 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: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -325.025115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.025115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.043338 (E_RNA) where: Base-Base interactions energy: -233.934 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.272 local terms energy: -90.837600 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -26.310 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: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -330.766452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.766452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.987533 (E_RNA) where: Base-Base interactions energy: -239.088 where: short stacking energy: -96.254 Base-Backbone interact. energy: -0.789 local terms energy: -91.109839 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -24.370 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: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -322.469669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.469669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.634478 (E_RNA) where: Base-Base interactions energy: -232.947 where: short stacking energy: -90.276 Base-Backbone interact. energy: -0.350 local terms energy: -89.338276 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -22.449 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: 3 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -297.937578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.937578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.158469 (E_RNA) where: Base-Base interactions energy: -218.089 where: short stacking energy: -86.172 Base-Backbone interact. energy: 0.536 local terms energy: -80.605090 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -19.377 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: 2 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -288.806515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.806515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.247888 (E_RNA) where: Base-Base interactions energy: -207.924 where: short stacking energy: -80.748 Base-Backbone interact. energy: -0.547 local terms energy: -80.776644 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -20.017 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: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -279.239692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.239692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.245274 (E_RNA) where: Base-Base interactions energy: -203.286 where: short stacking energy: -78.795 Base-Backbone interact. energy: -0.176 local terms energy: -75.782535 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -16.771 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: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -245.178027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.178027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.574140 (E_RNA) where: Base-Base interactions energy: -169.737 where: short stacking energy: -53.619 Base-Backbone interact. energy: -0.401 local terms energy: -75.436308 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -16.607 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: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -329.626349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.626349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.626349 (E_RNA) where: Base-Base interactions energy: -239.311 where: short stacking energy: -97.162 Base-Backbone interact. energy: -1.170 local terms energy: -89.145376 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -335.706817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.706817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.028848 (E_RNA) where: Base-Base interactions energy: -235.255 where: short stacking energy: -87.842 Base-Backbone interact. energy: -1.167 local terms energy: -99.606782 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -23.037 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: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -333.915239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.915239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.207459 (E_RNA) where: Base-Base interactions energy: -240.754 where: short stacking energy: -95.142 Base-Backbone interact. energy: -0.551 local terms energy: -92.902252 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -22.565 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: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -327.674596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.674596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.916371 (E_RNA) where: Base-Base interactions energy: -237.904 where: short stacking energy: -93.592 Base-Backbone interact. energy: 2.397 local terms energy: -92.409046 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -22.619 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: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -297.956708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.956708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.288637 (E_RNA) where: Base-Base interactions energy: -216.336 where: short stacking energy: -76.403 Base-Backbone interact. energy: -0.547 local terms energy: -81.405638 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -20.909 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: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -276.750507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.750507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.772864 (E_RNA) where: Base-Base interactions energy: -206.491 where: short stacking energy: -83.751 Base-Backbone interact. energy: -0.242 local terms energy: -70.040338 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -16.848 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: 2 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -281.863879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.863879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.032409 (E_RNA) where: Base-Base interactions energy: -202.272 where: short stacking energy: -82.525 Base-Backbone interact. energy: -0.503 local terms energy: -79.257424 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -22.261 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: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -262.837523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.837523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.211379 (E_RNA) where: Base-Base interactions energy: -186.225 where: short stacking energy: -72.546 Base-Backbone interact. energy: 0.011 local terms energy: -76.997063 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -16.760 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: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -334.444729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.444729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.451663 (E_RNA) where: Base-Base interactions energy: -244.688 where: short stacking energy: -93.233 Base-Backbone interact. energy: -0.679 local terms energy: -89.084320 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -23.345 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: 7 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -325.335049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.335049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.355821 (E_RNA) where: Base-Base interactions energy: -228.980 where: short stacking energy: -93.798 Base-Backbone interact. energy: 0.494 local terms energy: -96.869794 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -26.683 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: 6 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -323.654921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.654921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.677363 (E_RNA) where: Base-Base interactions energy: -234.269 where: short stacking energy: -90.483 Base-Backbone interact. energy: 1.274 local terms energy: -90.681723 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -22.594 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: 5 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -312.826043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.826043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.152972 (E_RNA) where: Base-Base interactions energy: -220.707 where: short stacking energy: -79.997 Base-Backbone interact. energy: -0.556 local terms energy: -91.889656 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -18.325 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: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -311.020697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.020697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.224091 (E_RNA) where: Base-Base interactions energy: -219.558 where: short stacking energy: -81.404 Base-Backbone interact. energy: 2.058 local terms energy: -93.724520 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -21.364 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: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -299.293802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.293802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.587245 (E_RNA) where: Base-Base interactions energy: -214.409 where: short stacking energy: -91.227 Base-Backbone interact. energy: 2.121 local terms energy: -87.298740 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -21.256 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: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -270.065917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.065917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.200603 (E_RNA) where: Base-Base interactions energy: -191.577 where: short stacking energy: -83.528 Base-Backbone interact. energy: 1.452 local terms energy: -80.075045 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -10.355 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -22.294 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: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -269.338402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.338402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.570487 (E_RNA) where: Base-Base interactions energy: -187.382 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.659 local terms energy: -81.529514 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -20.594 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: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -336.570965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.570965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.587216 (E_RNA) where: Base-Base interactions energy: -241.146 where: short stacking energy: -96.916 Base-Backbone interact. energy: -0.461 local terms energy: -94.980914 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -23.973 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: 501 Temperature: 0.964286 Total energy: -323.225709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.225709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.423770 (E_RNA) where: Base-Base interactions energy: -225.938 where: short stacking energy: -84.414 Base-Backbone interact. energy: -0.854 local terms energy: -96.631408 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -25.255 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: 6 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -319.212359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.212359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.555630 (E_RNA) where: Base-Base interactions energy: -224.211 where: short stacking energy: -86.866 Base-Backbone interact. energy: -0.377 local terms energy: -94.967455 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -24.591 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: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -304.613181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.613181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.794832 (E_RNA) where: Base-Base interactions energy: -217.114 where: short stacking energy: -78.507 Base-Backbone interact. energy: -0.597 local terms energy: -87.083002 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -18.938 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: 5 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -310.279121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.279121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.382399 (E_RNA) where: Base-Base interactions energy: -218.483 where: short stacking energy: -84.873 Base-Backbone interact. energy: -0.994 local terms energy: -90.905520 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -22.702 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: 4 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -286.372005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.372005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.436322 (E_RNA) where: Base-Base interactions energy: -213.933 where: short stacking energy: -87.386 Base-Backbone interact. energy: 0.328 local terms energy: -72.830679 where: bonds (distance) C4'-P energy: -7.546 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -19.713 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: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -288.641145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.641145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.701626 (E_RNA) where: Base-Base interactions energy: -210.855 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.528 local terms energy: -77.318372 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -24.506 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: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -275.496807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.496807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.978338 (E_RNA) where: Base-Base interactions energy: -200.492 where: short stacking energy: -77.875 Base-Backbone interact. energy: -0.905 local terms energy: -74.580791 where: bonds (distance) C4'-P energy: -8.948 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -17.720 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1475174 moves confirmed later: 1639287 all moves confirmed: 3114461 percent of confirmed moves: 3.893076 current total energy: -301.317053 recalc. total energy: -301.317053 replica 8 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1451259 moves confirmed later: 1605193 all moves confirmed: 3056452 percent of confirmed moves: 3.820565 current total energy: -328.838907 recalc. total energy: -328.838907 replica 3 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1457912 moves confirmed later: 1612435 all moves confirmed: 3070347 percent of confirmed moves: 3.837934 current total energy: -278.571038 recalc. total energy: -278.571038 replica 6 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1568588 moves confirmed later: 1755912 all moves confirmed: 3324500 percent of confirmed moves: 4.155625 current total energy: -284.793515 recalc. total energy: -284.793515 replica 4 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1545997 moves confirmed later: 1721171 all moves confirmed: 3267168 percent of confirmed moves: 4.083960 current total energy: -259.658555 recalc. total energy: -259.658555 replica 5 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1431828 moves confirmed later: 1583558 all moves confirmed: 3015386 percent of confirmed moves: 3.769233 current total energy: -294.459510 recalc. total energy: -294.459510 replica 1 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1384226 moves confirmed later: 1519125 all moves confirmed: 2903351 percent of confirmed moves: 3.629189 current total energy: -231.772751 recalc. total energy: -231.772751 replica 2 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1542554 moves confirmed later: 1724834 all moves confirmed: 3267388 percent of confirmed moves: 4.084235 current total energy: -241.117744 recalc. total energy: -241.117744 out arg RESULTS//1/Viral_RNA_Psedoknot-b8b9d1e3_01 Time of doing 800000 iterations: 493.582 seconds